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

C14H10ClN5S — CID 6858775

IUPAC4-[(E)-(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1/N=C/c1ccccc1Cl
InChIInChI=1S/C14H10ClN5S/c15-12-4-2-1-3-11(12)9-17-20-13(18-19-14(20)21)10-5-7-16-8-6-10/h1-9H,(H,19,21)/b17-9+
InChIKeyWSAACYQCLKBKNO-RQZCQDPDSA-N
MW315.79 g/mol
LogP3.54
Rot. Bonds3

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

4-[(E)-(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6858775) has the molecular formula C14H10ClN5S and a molecular weight of 315.79 g/mol. Its IUPAC name is 4-[(E)-(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID6858775
Molecular FormulaC14H10ClN5S
Molecular Weight315.79 g/mol
Exact Mass315.03
IUPAC Name4-[(E)-(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1/N=C/c1ccccc1Cl
InChIInChI=1S/C14H10ClN5S/c15-12-4-2-1-3-11(12)9-17-20-13(18-19-14(20)21)10-5-7-16-8-6-10/h1-9H,(H,19,21)/b17-9+
InChIKeyWSAACYQCLKBKNO-RQZCQDPDSA-N
XLogP3.54
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 53.54
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

4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 738547
4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CID 719823
4-(4-chloro-2-methylphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
CID 748081
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
5-(4-chlorophenyl)-4-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
CID 2725868
4-((2,6-Dichlorobenzylidene)amino)-5-(2-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 6879525
4-((2-ME-3-PH-2-Propenylidene)amino)-5-(2-pyridinyl)-4H-1,2,4-triazole-3-thiol
CID 9615546
4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858312
4-[(E)-(2-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6859343
4-[(E)-(3-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 6860238
4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6880104

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 6858775) is 4-[(E)-(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccncc2)n1/N=C/c1ccccc1Cl.
What is the InChIKey of 4-[(E)-(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WSAACYQCLKBKNO-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H10ClN5S/c15-12-4-2-1-3-11(12)9-17-20-13(18-19-14(20)21)10-5-7-16-8-6-10/h1-9H,(H,19,21)/b17-9+.
What are the key properties of 4-[(E)-(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 315.79 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-chlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).