2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C15H14N4O3S — CID 2814343

IUPAC2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccco1)Nc1ccccc1
InChIInChI=1S/C15H14N4O3S/c20-13(16-11-5-2-1-3-6-11)10-23-15-18-17-14(21)19(15)9-12-7-4-8-22-12/h1-8H,9-10H2,(H,16,20)(H,17,21)
InChIKeyGBTSNCOCZPVUPZ-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.94
Rot. Bonds6

About 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2814343) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID2814343
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccco1)Nc1ccccc1
InChIInChI=1S/C15H14N4O3S/c20-13(16-11-5-2-1-3-6-11)10-23-15-18-17-14(21)19(15)9-12-7-4-8-22-12/h1-8H,9-10H2,(H,16,20)(H,17,21)
InChIKeyGBTSNCOCZPVUPZ-UHFFFAOYSA-N
XLogP1.94
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 2814343) is 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1n[nH]c(=O)n1Cc1ccco1)Nc1ccccc1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is GBTSNCOCZPVUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c20-13(16-11-5-2-1-3-6-11)10-23-15-18-17-14(21)19(15)9-12-7-4-8-22-12/h1-8H,9-10H2,(H,16,20)(H,17,21).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 330.37 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2814343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).