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

C14H10ClN5S — CID 929561

IUPAC4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1N=Cc1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN5S/c15-12-5-3-10(4-6-12)8-17-20-13(18-19-14(20)21)11-2-1-7-16-9-11/h1-9H,(H,19,21)
InChIKeyWVWYXGLLUKSNKM-UHFFFAOYSA-N
MW315.79 g/mol
LogP3.54
Rot. Bonds3

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

4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 929561) has the molecular formula C14H10ClN5S and a molecular weight of 315.79 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID929561
Molecular FormulaC14H10ClN5S
Molecular Weight315.79 g/mol
Exact Mass315.03
IUPAC Name4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1N=Cc1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN5S/c15-12-5-3-10(4-6-12)8-17-20-13(18-19-14(20)21)11-2-1-7-16-9-11/h1-9H,(H,19,21)
InChIKeyWVWYXGLLUKSNKM-UHFFFAOYSA-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

3-pyridin-3-yl-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425032
4-[(Z)-(3-methylphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5415923
4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5425222
4-[(E)-(3-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858323
methyl 4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 6858900
4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6860051
3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 939929
4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858312
3-pyridin-3-yl-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6867355
4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 1317991
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135630128
4-[(E)-(3-nitrophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858871

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 929561) is 4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccnc2)n1N=Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WVWYXGLLUKSNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5S/c15-12-5-3-10(4-6-12)8-17-20-13(18-19-14(20)21)11-2-1-7-16-9-11/h1-9H,(H,19,21).
What are the key properties of 4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-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-[(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 929561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).