4-(2-methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole

C14H13N3S2 — CID 130209623

IUPAC4-(2-methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCSc1nnc(-c2cccs2)n1-c1ccccc1C
InChIInChI=1S/C14H13N3S2/c1-10-6-3-4-7-11(10)17-13(12-8-5-9-19-12)15-16-14(17)18-2/h3-9H,1-2H3
InChIKeyGNNVESGXQDMOLB-UHFFFAOYSA-N
MW287.41 g/mol
LogP4.03
Rot. Bonds3

About 4-(2-methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole

4-(2-methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 130209623) has the molecular formula C14H13N3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-(2-methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID130209623
Molecular FormulaC14H13N3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name4-(2-methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCSc1nnc(-c2cccs2)n1-c1ccccc1C
InChIInChI=1S/C14H13N3S2/c1-10-6-3-4-7-11(10)17-13(12-8-5-9-19-12)15-16-14(17)18-2/h3-9H,1-2H3
InChIKeyGNNVESGXQDMOLB-UHFFFAOYSA-N
XLogP4.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-(2-methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole (CID 130209623) is 4-(2-methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-(2-methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-(2-methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole is CSc1nnc(-c2cccs2)n1-c1ccccc1C.
What is the InChIKey of 4-(2-methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is GNNVESGXQDMOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S2/c1-10-6-3-4-7-11(10)17-13(12-8-5-9-19-12)15-16-14(17)18-2/h3-9H,1-2H3.
What are the key properties of 4-(2-methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole?
4-(2-methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 287.41 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 130209623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).