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

C15H11ClFN3OS2 — CID 2473433

IUPAC1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C15H11ClFN3OS2/c1-20-14(9-2-4-10(17)5-3-9)18-19-15(20)22-8-11(21)12-6-7-13(16)23-12/h2-7H,8H2,1H3
InChIKeyCDHHVMXMHKVMNR-UHFFFAOYSA-N
MW367.86 g/mol
LogP4.31
Rot. Bonds5

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

1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2473433) has the molecular formula C15H11ClFN3OS2 and a molecular weight of 367.86 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2473433
Molecular FormulaC15H11ClFN3OS2
Molecular Weight367.86 g/mol
Exact Mass367.00
IUPAC Name1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C15H11ClFN3OS2/c1-20-14(9-2-4-10(17)5-3-9)18-19-15(20)22-8-11(21)12-6-7-13(16)23-12/h2-7H,8H2,1H3
InChIKeyCDHHVMXMHKVMNR-UHFFFAOYSA-N
XLogP4.31
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 54.31
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-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2473433) is 1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1ccc(F)cc1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is CDHHVMXMHKVMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3OS2/c1-20-14(9-2-4-10(17)5-3-9)18-19-15(20)22-8-11(21)12-6-7-13(16)23-12/h2-7H,8H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 367.86 g/mol, XLogP of 4.31, 5 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-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2473433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).