314836 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 3 6 18 6 7 7 8 15 9 17 8 9 10 11 12 19 13 20 14 21 16 22 15 23 24 17 25 26 1 1 1 2 1 2 1 2 1 2 1 1 2 2 1 1 1 1 2 1 2 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 21 22 23 24 25 26 2.5896 4.2077 2.8987 4.2647 5.481 3.3987 3.8987 3.3987 4.4865 2.5326 4.0797 2.5326 4.6675 3.3987 4.2647 5.662 6.0688 2 1.9957 3.4631 1.9957 4.4153 3.3987 4.8016 6.0264 6.6854 -0.0526 -0.0526 -1.0036 2.0352 -1.7081 0.5352 -1.0036 1.5352 -1.8126 2.0352 -2.7262 3.0352 -3.5352 3.5352 3.0352 -3.4307 -2.5171 0.139 1.7252 -2.791 3.3452 -4.1016 4.1552 3.3452 -3.9323 -2.4523 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 4 4 5 5 8 9 10 11 12 13 14 16 3 6 6 7 7 8 15 9 17 10 11 12 13 14 16 15 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 247 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07380000000000000000000000000000001600000002C580000000000000001F800001C00180000000808C117043D90966B1000A2013667640092802BB102A01DF8203864988868E2C09991942008608802C8C8071000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-(2-pyridyl)-1H-1,2,4-triazol-5-yl]pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-(2-pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-pyridin-2-yl-1<I>H</I>-1,2,4-triazol-5-yl)pyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-(2-pyridyl)-1H-1,2,4-triazol-5-yl]pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H9N5/c1-3-7-13-9(5-1)11-15-12(17-16-11)10-6-2-4-8-14-10/h1-8H,(H,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TUASFNZQWJGIHZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.08579531 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H9N5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=NC(=C1)C2=NC(=NN2)C3=CC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=NC(=C1)C2=NC(=NN2)C3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.08579531 17 0 0 0 0 0 0 0 1 -1