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

C15H21N5OS — CID 7728816

IUPAC2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
SMILESCCCCc1nnc(SCC(=O)NCc2ccccc2)n1N
InChIInChI=1S/C15H21N5OS/c1-2-3-9-13-18-19-15(20(13)16)22-11-14(21)17-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11,16H2,1H3,(H,17,21)
InChIKeyTXUZWYOTJZITOH-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.74
Rot. Bonds8

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

2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide (PubChem CID 7728816) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
PubChem CID7728816
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
SMILESCCCCc1nnc(SCC(=O)NCc2ccccc2)n1N
InChIInChI=1S/C15H21N5OS/c1-2-3-9-13-18-19-15(20(13)16)22-11-14(21)17-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11,16H2,1H3,(H,17,21)
InChIKeyTXUZWYOTJZITOH-UHFFFAOYSA-N
XLogP1.74
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 7743076
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7732278
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 63313409
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 7743131
N-benzyl-2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1316230
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7732261
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8614775
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 44654357
2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7303391
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 3306327
N-benzyl-2-(1-ethyltetrazol-5-yl)sulfanylacetamide
CID 864271
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 78843173

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide?
The IUPAC name of 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide (CID 7728816) is 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide.
What is the SMILES notation for 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide?
The canonical SMILES for 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide is CCCCc1nnc(SCC(=O)NCc2ccccc2)n1N.
What is the InChIKey of 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide?
The InChIKey is TXUZWYOTJZITOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-2-3-9-13-18-19-15(20(13)16)22-11-14(21)17-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11,16H2,1H3,(H,17,21).
What are the key properties of 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide?
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide has a molecular weight of 319.43 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide is sourced from PubChem (CID 7728816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).