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

C14H12ClN3OS — CID 3614027

IUPAC4-(3-chloro-2-methylphenyl)-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2ccco2)n1-c1cccc(Cl)c1C
InChIInChI=1S/C14H12ClN3OS/c1-9-10(15)5-3-6-11(9)18-13(12-7-4-8-19-12)16-17-14(18)20-2/h3-8H,1-2H3
InChIKeyWRHZQTNQEZHYCA-UHFFFAOYSA-N
MW305.79 g/mol
LogP4.21
Rot. Bonds3

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

4-(3-chloro-2-methylphenyl)-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 3614027) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 4-(3-chloro-2-methylphenyl)-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-chloro-2-methylphenyl)-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID3614027
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name4-(3-chloro-2-methylphenyl)-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2ccco2)n1-c1cccc(Cl)c1C
InChIInChI=1S/C14H12ClN3OS/c1-9-10(15)5-3-6-11(9)18-13(12-7-4-8-19-12)16-17-14(18)20-2/h3-8H,1-2H3
InChIKeyWRHZQTNQEZHYCA-UHFFFAOYSA-N
XLogP4.21
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylphenyl)-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-(3-chloro-2-methylphenyl)-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole (CID 3614027) is 4-(3-chloro-2-methylphenyl)-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-(3-chloro-2-methylphenyl)-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-(3-chloro-2-methylphenyl)-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole is CSc1nnc(-c2ccco2)n1-c1cccc(Cl)c1C.
What is the InChIKey of 4-(3-chloro-2-methylphenyl)-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is WRHZQTNQEZHYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-9-10(15)5-3-6-11(9)18-13(12-7-4-8-19-12)16-17-14(18)20-2/h3-8H,1-2H3.
What are the key properties of 4-(3-chloro-2-methylphenyl)-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole?
4-(3-chloro-2-methylphenyl)-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 305.79 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylphenyl)-3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 3614027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).