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

C14H12N4S2 — CID 107645293

IUPAC4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCSc1ccccc1-n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C14H12N4S2/c1-20-12-7-3-2-6-11(12)18-13(16-17-14(18)19)10-5-4-8-15-9-10/h2-9H,1H3,(H,17,19)
InChIKeyDTFVVJFOVWHIIP-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.71
Rot. Bonds3

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

4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 107645293) has the molecular formula C14H12N4S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID107645293
Molecular FormulaC14H12N4S2
Molecular Weight300.41 g/mol
Exact Mass300.05
IUPAC Name4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCSc1ccccc1-n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C14H12N4S2/c1-20-12-7-3-2-6-11(12)18-13(16-17-14(18)19)10-5-4-8-15-9-10/h2-9H,1H3,(H,17,19)
InChIKeyDTFVVJFOVWHIIP-UHFFFAOYSA-N
XLogP3.71
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 107645293) is 4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is CSc1ccccc1-n1c(-c2cccnc2)n[nH]c1=S.
What is the InChIKey of 4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is DTFVVJFOVWHIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S2/c1-20-12-7-3-2-6-11(12)18-13(16-17-14(18)19)10-5-4-8-15-9-10/h2-9H,1H3,(H,17,19).
What are the key properties of 4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 300.41 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107645293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).