2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide

C16H20N4OS — CID 2085903

IUPAC2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C16H20N4OS/c1-11(2)17-14(21)10-22-16-19-18-15(12-8-9-12)20(16)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,17,21)
InChIKeyZOSSUUJQRZAMLH-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.76
Rot. Bonds6

About 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide (PubChem CID 2085903) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
PubChem CID2085903
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C16H20N4OS/c1-11(2)17-14(21)10-22-16-19-18-15(12-8-9-12)20(16)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,17,21)
InChIKeyZOSSUUJQRZAMLH-UHFFFAOYSA-N
XLogP2.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide (CID 2085903) is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is ZOSSUUJQRZAMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-11(2)17-14(21)10-22-16-19-18-15(12-8-9-12)20(16)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,17,21).
What are the key properties of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide?
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 316.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 2085903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).