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

C19H29N5OS — CID 2645152

IUPAC2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N
InChIInChI=1S/C19H29N5OS/c1-6-15(7-2)21-16(25)12-26-18-23-22-17(24(18)20)13-8-10-14(11-9-13)19(3,4)5/h8-11,15H,6-7,12,20H2,1-5H3,(H,21,25)
InChIKeyVKAKUDFIUQMYND-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.35
Rot. Bonds7

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

2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide (PubChem CID 2645152) has the molecular formula C19H29N5OS and a molecular weight of 375.54 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
PubChem CID2645152
Molecular FormulaC19H29N5OS
Molecular Weight375.54 g/mol
Exact Mass375.21
IUPAC Name2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N
InChIInChI=1S/C19H29N5OS/c1-6-15(7-2)21-16(25)12-26-18-23-22-17(24(18)20)13-8-10-14(11-9-13)19(3,4)5/h8-11,15H,6-7,12,20H2,1-5H3,(H,21,25)
InChIKeyVKAKUDFIUQMYND-UHFFFAOYSA-N
XLogP3.35
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2645147
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2644676
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7274713
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-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2524759
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7561809
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2460888
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide
CID 2595929
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 2636416
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7989503
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637118
methyl 2-[[2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2644689

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide (CID 2645152) is 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide is CCC(CC)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-pentan-3-ylacetamide?
The InChIKey is VKAKUDFIUQMYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS/c1-6-15(7-2)21-16(25)12-26-18-23-22-17(24(18)20)13-8-10-14(11-9-13)19(3,4)5/h8-11,15H,6-7,12,20H2,1-5H3,(H,21,25).
What are the key properties of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide has a molecular weight of 375.54 g/mol, XLogP of 3.35, 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-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide is sourced from PubChem (CID 2645152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).