4-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C14H11ClN4S — CID 66254110

IUPAC4-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(Cl)c1-n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C14H11ClN4S/c1-9-4-2-6-11(15)12(9)19-13(17-18-14(19)20)10-5-3-7-16-8-10/h2-8H,1H3,(H,18,20)
InChIKeyZSFZTPLTSRKKNF-UHFFFAOYSA-N
MW302.79 g/mol
LogP3.95
Rot. Bonds2

About 4-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 66254110) has the molecular formula C14H11ClN4S and a molecular weight of 302.79 g/mol. Its IUPAC name is 4-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID66254110
Molecular FormulaC14H11ClN4S
Molecular Weight302.79 g/mol
Exact Mass302.04
IUPAC Name4-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(Cl)c1-n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C14H11ClN4S/c1-9-4-2-6-11(15)12(9)19-13(17-18-14(19)20)10-5-3-7-16-8-10/h2-8H,1H3,(H,18,20)
InChIKeyZSFZTPLTSRKKNF-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-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 66254110) is 4-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is Cc1cccc(Cl)c1-n1c(-c2cccnc2)n[nH]c1=S.
What is the InChIKey of 4-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZSFZTPLTSRKKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S/c1-9-4-2-6-11(15)12(9)19-13(17-18-14(19)20)10-5-3-7-16-8-10/h2-8H,1H3,(H,18,20).
What are the key properties of 4-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(2-chloro-6-methylphenyl)-3-pyridin-3-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-(2-chloro-6-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66254110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).