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

C17H13ClFN3OS2 — CID 7876741

IUPAC1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C17H13ClFN3OS2/c1-2-9-22-16(11-3-5-12(19)6-4-11)20-21-17(22)24-10-13(23)14-7-8-15(18)25-14/h2-8H,1,9-10H2
InChIKeyPGTICBVLKVEQBS-UHFFFAOYSA-N
MW393.90 g/mol
LogP4.96
Rot. Bonds7

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

1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 7876741) has the molecular formula C17H13ClFN3OS2 and a molecular weight of 393.90 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID7876741
Molecular FormulaC17H13ClFN3OS2
Molecular Weight393.90 g/mol
Exact Mass393.02
IUPAC Name1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C17H13ClFN3OS2/c1-2-9-22-16(11-3-5-12(19)6-4-11)20-21-17(22)24-10-13(23)14-7-8-15(18)25-14/h2-8H,1,9-10H2
InChIKeyPGTICBVLKVEQBS-UHFFFAOYSA-N
XLogP4.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 7876741) is 1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1ccc(F)cc1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is PGTICBVLKVEQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3OS2/c1-2-9-22-16(11-3-5-12(19)6-4-11)20-21-17(22)24-10-13(23)14-7-8-15(18)25-14/h2-8H,1,9-10H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5-chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 393.90 g/mol, XLogP of 4.96, 7 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-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 7876741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).