propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

C14H17N5O3S — CID 7730927

IUPACpropyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccccc1NC(=O)CSc1nncn1N
InChIInChI=1S/C14H17N5O3S/c1-2-7-22-13(21)10-5-3-4-6-11(10)17-12(20)8-23-14-18-16-9-19(14)15/h3-6,9H,2,7-8,15H2,1H3,(H,17,20)
InChIKeyZEEXHCYGZPWGNO-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.29
Rot. Bonds7

About propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 7730927) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID7730927
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Namepropyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccccc1NC(=O)CSc1nncn1N
InChIInChI=1S/C14H17N5O3S/c1-2-7-22-13(21)10-5-3-4-6-11(10)17-12(20)8-23-14-18-16-9-19(14)15/h3-6,9H,2,7-8,15H2,1H3,(H,17,20)
InChIKeyZEEXHCYGZPWGNO-UHFFFAOYSA-N
XLogP1.29
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate 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-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 3898863
propyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743012
2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 7595701
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 859356
butyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 39757578
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 7977885
methyl 2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7731009
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 724543
methyl 4-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7730915
ethyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743079
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propoxyphenyl)acetamide
CID 42124801
ethyl 2-[[2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2558994

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 7730927) is propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCCOC(=O)c1ccccc1NC(=O)CSc1nncn1N.
What is the InChIKey of propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is ZEEXHCYGZPWGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-2-7-22-13(21)10-5-3-4-6-11(10)17-12(20)8-23-14-18-16-9-19(14)15/h3-6,9H,2,7-8,15H2,1H3,(H,17,20).
What are the key properties of propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 335.39 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 7730927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).