56642844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 16 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 9 10 10 10 12 12 12 13 13 14 15 15 16 16 17 30 13 17 7 9 11 5 9 11 8 11 23 24 25 14 10 12 18 19 20 21 22 14 15 26 16 27 17 28 29 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 8 -1 6 14 13 26 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 4.1281 2.1993 6.2922 6.7922 5.7922 4.5321 6.2922 3.789 7.1012 8.0522 5.4832 8.7954 2.0948 2.8379 1.1166 0.6166 1.2857 8.5408 7.7612 8.3805 9.2561 9.2102 4.4032 6.8291 5.7552 2.709 0.8644 0 1.1568 5.1281 0 3.5132 5.8157 4.2769 4.2769 5.537 6.8157 4.8678 5.2279 5.537 5.2279 4.8678 4.5077 5.1768 4.7156 3.8496 3.1064 5.9187 6.0844 4.4071 4.453 5.3286 6.1434 7.1257 7.1257 5.7833 5.282 3.7848 2.5 0 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 13 15 16 13 17 9 11 5 9 11 15 16 17 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 248 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073800044000000000000000000000000016240000000000000000000000001E000001C04180000000800C55304B311866A1008A6003263240013808B2008B05DA8183000988828A2A019108400003088022888060000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-ethyl-N3-[(E)-2-thienylmethyleneamino]-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-ethyl-N3-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-ethyl-3-<I>N</I>-[(<I>E</I>)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-ethyl-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-ethyl-N3-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-amino-5-ethyl-1,2,4-triazol-3-yl)-[(E)-2-thenylideneamino]amine;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H12N6S.ClH/c1-2-8-12-14-9(15(8)10)13-11-6-7-4-3-5-16-7;/h3-6H,2,10H2,1H3,(H,13,14);1H/b11-6+; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NRYVCIJBHVSQRP-ICSBZGNSSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.0610933 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H13ClN6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.76 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=NN=C(N1N)NN=CC2=CC=CS2.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=NN=C(N1N)N/N=C/C2=CC=CS2.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.0610933 17 0 0 0 1 1 0 0 2 -1