2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide

C18H27N5OS — CID 78797853

IUPAC2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)CSc1nnc(C(C)(C)C)n1N)c1ccccc1
InChIInChI=1S/C18H27N5OS/c1-5-9-14(13-10-7-6-8-11-13)20-15(24)12-25-17-22-21-16(23(17)19)18(2,3)4/h6-8,10-11,14H,5,9,12,19H2,1-4H3,(H,20,24)
InChIKeyMXRLTTYOHUZJTQ-UHFFFAOYSA-N
MW361.52 g/mol
LogP3.04
Rot. Bonds7

About 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide (PubChem CID 78797853) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
PubChem CID78797853
Molecular FormulaC18H27N5OS
Molecular Weight361.52 g/mol
Exact Mass361.19
IUPAC Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)CSc1nnc(C(C)(C)C)n1N)c1ccccc1
InChIInChI=1S/C18H27N5OS/c1-5-9-14(13-10-7-6-8-11-13)20-15(24)12-25-17-22-21-16(23(17)19)18(2,3)4/h6-8,10-11,14H,5,9,12,19H2,1-4H3,(H,20,24)
InChIKeyMXRLTTYOHUZJTQ-UHFFFAOYSA-N
XLogP3.04
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide 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

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 55366523
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78495525
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 7876566
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78797573
2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 41094243
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 51259000
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9488024
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 35975955
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide
CID 55366326
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 78764935
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 7876445
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 7876448

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide?
The IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide (CID 78797853) is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide is CCCC(NC(=O)CSc1nnc(C(C)(C)C)n1N)c1ccccc1.
What is the InChIKey of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide?
The InChIKey is MXRLTTYOHUZJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS/c1-5-9-14(13-10-7-6-8-11-13)20-15(24)12-25-17-22-21-16(23(17)19)18(2,3)4/h6-8,10-11,14H,5,9,12,19H2,1-4H3,(H,20,24).
What are the key properties of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide?
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide has a molecular weight of 361.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide is sourced from PubChem (CID 78797853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).