1-(5-chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C17H13ClFN3OS2 — CID 3304105

IUPAC1-(5-chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc(Cl)s1
InChIInChI=1S/C17H13ClFN3OS2/c18-15-8-7-14(25-15)13(23)9-24-17-21-20-16(22(17)10-5-6-10)11-3-1-2-4-12(11)19/h1-4,7-8,10H,5-6,9H2
InChIKeyCKNFKVAOXGCFKD-UHFFFAOYSA-N
MW393.90 g/mol
LogP5.11
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(5-chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3304105) has the molecular formula C17H13ClFN3OS2 and a molecular weight of 393.90 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3304105
Molecular FormulaC17H13ClFN3OS2
Molecular Weight393.90 g/mol
Exact Mass393.02
IUPAC Name1-(5-chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc(Cl)s1
InChIInChI=1S/C17H13ClFN3OS2/c18-15-8-7-14(25-15)13(23)9-24-17-21-20-16(22(17)10-5-6-10)11-3-1-2-4-12(11)19/h1-4,7-8,10H,5-6,9H2
InChIKeyCKNFKVAOXGCFKD-UHFFFAOYSA-N
XLogP5.11
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3304105) is 1-(5-chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is CKNFKVAOXGCFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3OS2/c18-15-8-7-14(25-15)13(23)9-24-17-21-20-16(22(17)10-5-6-10)11-3-1-2-4-12(11)19/h1-4,7-8,10H,5-6,9H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5-chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 393.90 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3304105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).