2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide

C16H15N5O3S — CID 990336

IUPAC2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C16H15N5O3S/c1-17-15(23)18-13(22)10-25-16-20-19-14(12-8-5-9-24-12)21(16)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H2,17,18,22,23)
InChIKeyYZQPYDLUAGGCIS-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.08
Rot. Bonds5

About 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide

2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide (PubChem CID 990336) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
PubChem CID990336
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C16H15N5O3S/c1-17-15(23)18-13(22)10-25-16-20-19-14(12-8-5-9-24-12)21(16)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H2,17,18,22,23)
InChIKeyYZQPYDLUAGGCIS-UHFFFAOYSA-N
XLogP2.08
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide (CID 990336) is 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide is CNC(=O)NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide?
The InChIKey is YZQPYDLUAGGCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-17-15(23)18-13(22)10-25-16-20-19-14(12-8-5-9-24-12)21(16)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H2,17,18,22,23).
What are the key properties of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide?
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide has a molecular weight of 357.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide is sourced from PubChem (CID 990336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).