propyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

C20H27N5O3S — CID 7743027

IUPACpropyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1
InChIInChI=1S/C20H27N5O3S/c1-2-12-28-19(27)15-8-10-16(11-9-15)22-17(26)13-29-20-24-23-18(25(20)21)14-6-4-3-5-7-14/h8-11,14H,2-7,12-13,21H2,1H3,(H,22,26)
InChIKeyOKVJWQSLBMQUOS-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.34
Rot. Bonds8

About propyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

propyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 7743027) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is propyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID7743027
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Namepropyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1
InChIInChI=1S/C20H27N5O3S/c1-2-12-28-19(27)15-8-10-16(11-9-15)22-17(26)13-29-20-24-23-18(25(20)21)14-6-4-3-5-7-14/h8-11,14H,2-7,12-13,21H2,1H3,(H,22,26)
InChIKeyOKVJWQSLBMQUOS-UHFFFAOYSA-N
XLogP3.34
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2001735
methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 8723742
N-(4-bromophenyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17303282
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 18580859
ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743099
propyl 4-[[2-[cyclohexyl(methyl)amino]acetyl]amino]benzoate
CID 54817758
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 40744437
propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2289705
butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 7492327
(2S)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7746337
(2R)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7746336
butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2468580

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 7743027) is propyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)cc1.
What is the InChIKey of propyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is OKVJWQSLBMQUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-2-12-28-19(27)15-8-10-16(11-9-15)22-17(26)13-29-20-24-23-18(25(20)21)14-6-4-3-5-7-14/h8-11,14H,2-7,12-13,21H2,1H3,(H,22,26).
What are the key properties of propyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
propyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 417.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 7743027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).