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

C14H12N4S — CID 969943

IUPAC4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C14H12N4S/c1-10-4-2-3-5-12(10)18-13(16-17-14(18)19)11-6-8-15-9-7-11/h2-9H,1H3,(H,17,19)
InChIKeyVDOCMXPONDDKGI-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.30
Rot. Bonds2

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

4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 969943) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID969943
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C14H12N4S/c1-10-4-2-3-5-12(10)18-13(16-17-14(18)19)11-6-8-15-9-7-11/h2-9H,1H3,(H,17,19)
InChIKeyVDOCMXPONDDKGI-UHFFFAOYSA-N
XLogP3.30
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.30
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-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 969943) is 4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is Cc1ccccc1-n1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VDOCMXPONDDKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c1-10-4-2-3-5-12(10)18-13(16-17-14(18)19)11-6-8-15-9-7-11/h2-9H,1H3,(H,17,19).
What are the key properties of 4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 268.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 969943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).