2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

C15H18N4O4S — CID 2509480

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1OC
InChIInChI=1S/C15H18N4O4S/c1-22-11-6-3-9(7-12(11)23-2)16-13(20)8-24-15-18-17-14(21)19(15)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyCEOJGJNOZBFKJZ-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.65
Rot. Bonds7

About 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 2509480) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID2509480
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1OC
InChIInChI=1S/C15H18N4O4S/c1-22-11-6-3-9(7-12(11)23-2)16-13(20)8-24-15-18-17-14(21)19(15)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyCEOJGJNOZBFKJZ-UHFFFAOYSA-N
XLogP1.65
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (CID 2509480) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1OC.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is CEOJGJNOZBFKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-22-11-6-3-9(7-12(11)23-2)16-13(20)8-24-15-18-17-14(21)19(15)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,16,20)(H,17,21).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 350.40 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 2509480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).