4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C14H11ClN4S — CID 748078

IUPAC4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Cl)ccc1-n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C14H11ClN4S/c1-9-8-11(15)2-3-12(9)19-13(17-18-14(19)20)10-4-6-16-7-5-10/h2-8H,1H3,(H,18,20)
InChIKeyYFHIRGRRWNBCGB-UHFFFAOYSA-N
MW302.79 g/mol
LogP3.95
Rot. Bonds2

About 4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 748078) has the molecular formula C14H11ClN4S and a molecular weight of 302.79 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID748078
Molecular FormulaC14H11ClN4S
Molecular Weight302.79 g/mol
Exact Mass302.04
IUPAC Name4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Cl)ccc1-n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C14H11ClN4S/c1-9-8-11(15)2-3-12(9)19-13(17-18-14(19)20)10-4-6-16-7-5-10/h2-8H,1H3,(H,18,20)
InChIKeyYFHIRGRRWNBCGB-UHFFFAOYSA-N
XLogP3.95
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 748078) is 4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is Cc1cc(Cl)ccc1-n1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is YFHIRGRRWNBCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S/c1-9-8-11(15)2-3-12(9)19-13(17-18-14(19)20)10-4-6-16-7-5-10/h2-8H,1H3,(H,18,20).
What are the key properties of 4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 302.79 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 748078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).