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

C13H10ClN3OS3 — CID 16607344

IUPAC1-(5-chlorothiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(Cc2cccs2)n1)c1ccc(Cl)s1
InChIInChI=1S/C13H10ClN3OS3/c14-11-4-3-10(21-11)9(18)7-20-13-15-12(16-17-13)6-8-2-1-5-19-8/h1-5H,6-7H2,(H,15,16,17)
InChIKeyAPNPGKFLICDRKQ-UHFFFAOYSA-N
MW355.90 g/mol
LogP4.15
Rot. Bonds6

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

1-(5-chlorothiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16607344) has the molecular formula C13H10ClN3OS3 and a molecular weight of 355.90 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16607344
Molecular FormulaC13H10ClN3OS3
Molecular Weight355.90 g/mol
Exact Mass354.97
IUPAC Name1-(5-chlorothiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(Cc2cccs2)n1)c1ccc(Cl)s1
InChIInChI=1S/C13H10ClN3OS3/c14-11-4-3-10(21-11)9(18)7-20-13-15-12(16-17-13)6-8-2-1-5-19-8/h1-5H,6-7H2,(H,15,16,17)
InChIKeyAPNPGKFLICDRKQ-UHFFFAOYSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.90
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16607344) is 1-(5-chlorothiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1n[nH]c(Cc2cccs2)n1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is APNPGKFLICDRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3OS3/c14-11-4-3-10(21-11)9(18)7-20-13-15-12(16-17-13)6-8-2-1-5-19-8/h1-5H,6-7H2,(H,15,16,17).
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5-chlorothiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 355.90 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16607344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).