2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

C16H15FN4O2S — CID 1155137

IUPAC2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1nnc(-c2ccco2)n1-c1ccc(F)cc1
InChIInChI=1S/C16H15FN4O2S/c1-20(2)14(22)10-24-16-19-18-15(13-4-3-9-23-13)21(16)12-7-5-11(17)6-8-12/h3-9H,10H2,1-2H3
InChIKeyAILVQDVFNWXDFS-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.85
Rot. Bonds5

About 2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 1155137) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
PubChem CID1155137
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Name2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1nnc(-c2ccco2)n1-c1ccc(F)cc1
InChIInChI=1S/C16H15FN4O2S/c1-20(2)14(22)10-24-16-19-18-15(13-4-3-9-23-13)21(16)12-7-5-11(17)6-8-12/h3-9H,10H2,1-2H3
InChIKeyAILVQDVFNWXDFS-UHFFFAOYSA-N
XLogP2.85
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (CID 1155137) is 2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is CN(C)C(=O)CSc1nnc(-c2ccco2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The InChIKey is AILVQDVFNWXDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-20(2)14(22)10-24-16-19-18-15(13-4-3-9-23-13)21(16)12-7-5-11(17)6-8-12/h3-9H,10H2,1-2H3.
What are the key properties of 2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 346.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 1155137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).