4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

C15H13N5S — CID 6859343

IUPAC4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1/C=N/n1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C15H13N5S/c1-11-6-2-3-7-12(11)10-17-20-14(18-19-15(20)21)13-8-4-5-9-16-13/h2-10H,1H3,(H,19,21)/b17-10+
InChIKeyKWFQXVIKEVLOST-LICLKQGHSA-N
MW295.37 g/mol
LogP3.19
Rot. Bonds3

About 4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6859343) has the molecular formula C15H13N5S and a molecular weight of 295.37 g/mol. Its IUPAC name is 4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID6859343
Molecular FormulaC15H13N5S
Molecular Weight295.37 g/mol
Exact Mass295.09
IUPAC Name4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1/C=N/n1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C15H13N5S/c1-11-6-2-3-7-12(11)10-17-20-14(18-19-15(20)21)13-8-4-5-9-16-13/h2-10H,1H3,(H,19,21)/b17-10+
InChIKeyKWFQXVIKEVLOST-LICLKQGHSA-N
XLogP3.19
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Hydrazinecarbothioamide, 2-(1-(3-pyridinyl)ethylidene)-, (E)-
CID 5743115
4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 738547
2-Acetylpyridine-(4-phenylthiosemicarbazone)
CID 5479699
4-(Propan-2-yl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 971075
4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
CID 757582
4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 719823
1-Phenyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3000575
1-phenyl-3-[(E)-1-(2-pyridyl)ethylideneamino]thiourea
CID 5369910
(E)-methyl 2-(phenyl(pyridin-2-yl)methylene)hydrazinecarbodithioate
CID 5406315
5-Pyrazin-2-yl-4-(2-trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 934833
2,4-Dihydro-4-(phenylmethyl)-5-(3-pyridinyl)-3H-1,2,4-triazole-3-thione
CID 667615
4-Phenyl-5-pyridin-4-yl-4H-(1,2,4)triazole-3-thiol
CID 686249

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 6859343) is 4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is Cc1ccccc1/C=N/n1c(-c2ccccn2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is KWFQXVIKEVLOST-LICLKQGHSA-N. The full InChI is InChI=1S/C15H13N5S/c1-11-6-2-3-7-12(11)10-17-20-14(18-19-15(20)21)13-8-4-5-9-16-13/h2-10H,1H3,(H,19,21)/b17-10+.
What are the key properties of 4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 295.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).