67477110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 6 6 7 7 7 8 9 9 9 10 10 10 11 20 11 5 8 9 5 6 7 8 10 12 13 14 11 15 16 17 18 19 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 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 3.9538 4.8198 3.0878 3.5878 3.8968 2.5878 2 2.2788 3.0878 2.4067 3.9538 1.486 1.5693 1.6891 2.4772 2.8757 2.9731 2.6589 1.8403 4.4908 -2.7257 -1.2257 -0.2257 1.3131 0.3621 1.3131 2.1222 0.3621 -1.2257 3.0357 -1.7257 2.4689 1.6762 0.1705 -1.118 -1.8083 2.7835 3.6021 3.2879 -3.0357 8 8 8 8 8 3 3 4 4 6 5 8 5 6 8 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 151 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0633000000000000000000000000000000160000000000000000000000000018000001E00080800000808C196042E8812080200AA0114F74C00000404319200105000B87008026000408120140000000000D040000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-ethyltriazol-1-yl)acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-ethyl-1-triazolyl)acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-ethyltriazol-1-yl)acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-ethyltriazol-1-yl)acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-ethyl-1,2,3-triazol-1-yl)ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-ethyltriazol-1-yl)acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H9N3O2/c1-2-5-3-9(8-7-5)4-6(10)11/h3H,2,4H2,1H3,(H,10,11) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TWORSJYXXPOJBG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 155.069476538 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H9N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 155.15 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CN(N=N1)CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CN(N=N1)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 68 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 155.069476538 11 0 0 0 0 0 0 0 1 -1