2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

C18H26N4OS — CID 2520806

IUPAC2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C18H26N4OS/c1-12(2)19-15(23)11-24-17-21-20-16(22(17)6)13-7-9-14(10-8-13)18(3,4)5/h7-10,12H,11H2,1-6H3,(H,19,23)
InChIKeyLQJNOBUZLDMYNT-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.40
Rot. Bonds5

About 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 2520806) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID2520806
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C18H26N4OS/c1-12(2)19-15(23)11-24-17-21-20-16(22(17)6)13-7-9-14(10-8-13)18(3,4)5/h7-10,12H,11H2,1-6H3,(H,19,23)
InChIKeyLQJNOBUZLDMYNT-UHFFFAOYSA-N
XLogP3.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Cyclopentyl-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861737
2-{[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1264577
2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1021236
N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154379
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2469975
N-cyclopropyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4009084
N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4788414
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4881079
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5198713
2-{[4-ethyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6469698
2-{[4-allyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6470018
US10239870, Example 112
CID 121304598

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (CID 2520806) is 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is LQJNOBUZLDMYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-12(2)19-15(23)11-24-17-21-20-16(22(17)6)13-7-9-14(10-8-13)18(3,4)5/h7-10,12H,11H2,1-6H3,(H,19,23).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 346.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 2520806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).