3-(2-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole

C15H12ClN3S — CID 3067431

IUPAC3-(2-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
SMILESCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C15H12ClN3S/c1-20-15-18-17-14(12-9-5-6-10-13(12)16)19(15)11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyCRFOHGWATXSNIY-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.31
Rot. Bonds3

About 3-(2-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole

3-(2-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole (PubChem CID 3067431) has the molecular formula C15H12ClN3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
PubChem CID3067431
Molecular FormulaC15H12ClN3S
Molecular Weight301.80 g/mol
Exact Mass301.04
IUPAC Name3-(2-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
SMILESCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C15H12ClN3S/c1-20-15-18-17-14(12-9-5-6-10-13(12)16)19(15)11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyCRFOHGWATXSNIY-UHFFFAOYSA-N
XLogP4.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole (CID 3067431) is 3-(2-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole is CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-(2-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
The InChIKey is CRFOHGWATXSNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3S/c1-20-15-18-17-14(12-9-5-6-10-13(12)16)19(15)11-7-3-2-4-8-11/h2-10H,1H3.
What are the key properties of 3-(2-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole?
3-(2-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole has a molecular weight of 301.80 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 3067431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).