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

C17H22N4O2S — CID 2107361

IUPACN-(4-tert-butylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1
InChIInChI=1S/C17H22N4O2S/c1-17(2,3)11-4-6-12(7-5-11)18-14(22)10-24-16-20-19-15(23)21(16)13-8-9-13/h4-7,13H,8-10H2,1-3H3,(H,18,22)(H,19,23)
InChIKeyGQYXASJFUVAACS-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.93
Rot. Bonds5

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

N-(4-tert-butylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2107361) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2107361
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-(4-tert-butylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1
InChIInChI=1S/C17H22N4O2S/c1-17(2,3)11-4-6-12(7-5-11)18-14(22)10-24-16-20-19-15(23)21(16)13-8-9-13/h4-7,13H,8-10H2,1-3H3,(H,18,22)(H,19,23)
InChIKeyGQYXASJFUVAACS-UHFFFAOYSA-N
XLogP2.93
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2107361) is N-(4-tert-butylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GQYXASJFUVAACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-17(2,3)11-4-6-12(7-5-11)18-14(22)10-24-16-20-19-15(23)21(16)13-8-9-13/h4-7,13H,8-10H2,1-3H3,(H,18,22)(H,19,23).
What are the key properties of N-(4-tert-butylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-tert-butylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 346.46 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2107361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).