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

C14H17N5O3S — CID 7743012

IUPACpropyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CSc2nncn2N)c1
InChIInChI=1S/C14H17N5O3S/c1-2-6-22-13(21)10-4-3-5-11(7-10)17-12(20)8-23-14-18-16-9-19(14)15/h3-5,7,9H,2,6,8,15H2,1H3,(H,17,20)
InChIKeyPRWOEDYSYNYDQS-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.29
Rot. Bonds7

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

propyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 7743012) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is propyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID7743012
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Namepropyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CSc2nncn2N)c1
InChIInChI=1S/C14H17N5O3S/c1-2-6-22-13(21)10-4-3-5-11(7-10)17-12(20)8-23-14-18-16-9-19(14)15/h3-5,7,9H,2,6,8,15H2,1H3,(H,17,20)
InChIKeyPRWOEDYSYNYDQS-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 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743079
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxyphenyl)acetamide
CID 653782
propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7730927
propyl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126166316
ethyl 3-[[2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 39757521
butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743037
methyl 4-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7730915
propyl 3-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126362543
propyl 3-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5245437
propyl 3-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363235
ethyl 3-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 39757576
propyl 3-[[2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126351151

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 7743012) is propyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCCOC(=O)c1cccc(NC(=O)CSc2nncn2N)c1.
What is the InChIKey of propyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is PRWOEDYSYNYDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-2-6-22-13(21)10-4-3-5-11(7-10)17-12(20)8-23-14-18-16-9-19(14)15/h3-5,7,9H,2,6,8,15H2,1H3,(H,17,20).
What are the key properties of propyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
propyl 3-[[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 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 7743012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).