(2-chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone

C14H10ClN3O2S — CID 3586642

IUPAC(2-chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
SMILESCSc1nc(-c2ccco2)nn1C(=O)c1ccccc1Cl
InChIInChI=1S/C14H10ClN3O2S/c1-21-14-16-12(11-7-4-8-20-11)17-18(14)13(19)9-5-2-3-6-10(9)15/h2-8H,1H3
InChIKeyQIJIKSGEXYCABQ-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.60
Rot. Bonds3

About (2-chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone

(2-chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone (PubChem CID 3586642) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is (2-chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
PubChem CID3586642
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC Name(2-chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
SMILESCSc1nc(-c2ccco2)nn1C(=O)c1ccccc1Cl
InChIInChI=1S/C14H10ClN3O2S/c1-21-14-16-12(11-7-4-8-20-11)17-18(14)13(19)9-5-2-3-6-10(9)15/h2-8H,1H3
InChIKeyQIJIKSGEXYCABQ-UHFFFAOYSA-N
XLogP3.60
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone (CID 3586642) is (2-chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone is CSc1nc(-c2ccco2)nn1C(=O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone?
The InChIKey is QIJIKSGEXYCABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c1-21-14-16-12(11-7-4-8-20-11)17-18(14)13(19)9-5-2-3-6-10(9)15/h2-8H,1H3.
What are the key properties of (2-chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone?
(2-chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone has a molecular weight of 319.77 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 3586642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).