2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide

C18H27N5OS — CID 2645147

IUPAC2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N
InChIInChI=1S/C18H27N5OS/c1-17(2,3)13-9-7-12(8-10-13)15-21-22-16(23(15)19)25-11-14(24)20-18(4,5)6/h7-10H,11,19H2,1-6H3,(H,20,24)
InChIKeyHZUAVZVYYQOABO-UHFFFAOYSA-N
MW361.52 g/mol
LogP2.96
Rot. Bonds4

About 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide

2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide (PubChem CID 2645147) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
PubChem CID2645147
Molecular FormulaC18H27N5OS
Molecular Weight361.52 g/mol
Exact Mass361.19
IUPAC Name2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N
InChIInChI=1S/C18H27N5OS/c1-17(2,3)13-9-7-12(8-10-13)15-21-22-16(23(15)19)25-11-14(24)20-18(4,5)6/h7-10H,11,19H2,1-6H3,(H,20,24)
InChIKeyHZUAVZVYYQOABO-UHFFFAOYSA-N
XLogP2.96
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 7561812
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 2645152
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2644676
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7650208
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2460888
methyl 2-[[2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2644689
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 2460929
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637118
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2701616
2-[[2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 24576721
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 78764782

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The IUPAC name of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide (CID 2645147) is 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The canonical SMILES for 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide is CC(C)(C)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N.
What is the InChIKey of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The InChIKey is HZUAVZVYYQOABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS/c1-17(2,3)13-9-7-12(8-10-13)15-21-22-16(23(15)19)25-11-14(24)20-18(4,5)6/h7-10H,11,19H2,1-6H3,(H,20,24).
What are the key properties of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide has a molecular weight of 361.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide is sourced from PubChem (CID 2645147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).