1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C14H10ClN3OS2 — CID 2743060

IUPAC1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN3OS2/c15-10-5-3-9(4-6-10)11(19)8-21-14-16-13(17-18-14)12-2-1-7-20-12/h1-7H,8H2,(H,16,17,18)
InChIKeyPIJXIYJKAQEIDW-UHFFFAOYSA-N
MW335.84 g/mol
LogP4.16
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2743060) has the molecular formula C14H10ClN3OS2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2743060
Molecular FormulaC14H10ClN3OS2
Molecular Weight335.84 g/mol
Exact Mass335.00
IUPAC Name1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN3OS2/c15-10-5-3-9(4-6-10)11(19)8-21-14-16-13(17-18-14)12-2-1-7-20-12/h1-7H,8H2,(H,16,17,18)
InChIKeyPIJXIYJKAQEIDW-UHFFFAOYSA-N
XLogP4.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2743060) is 1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2cccs2)n1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is PIJXIYJKAQEIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3OS2/c15-10-5-3-9(4-6-10)11(19)8-21-14-16-13(17-18-14)12-2-1-7-20-12/h1-7H,8H2,(H,16,17,18).
What are the key properties of 1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 335.84 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2743060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).