butyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate

C23H25ClN4O3 — CID 16652060

IUPACbutyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2CCC)cc1
InChIInChI=1S/C23H25ClN4O3/c1-3-5-15-31-23(30)16-7-11-18(12-8-16)25-22(29)21-20(6-4-2)28(27-26-21)19-13-9-17(24)10-14-19/h7-14H,3-6,15H2,1-2H3,(H,25,29)
InChIKeyASSLIHUBCABNOA-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.08
Rot. Bonds9

About butyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate

butyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate (PubChem CID 16652060) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is butyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate
PubChem CID16652060
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Namebutyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2CCC)cc1
InChIInChI=1S/C23H25ClN4O3/c1-3-5-15-31-23(30)16-7-11-18(12-8-16)25-22(29)21-20(6-4-2)28(27-26-21)19-13-9-17(24)10-14-19/h7-14H,3-6,15H2,1-2H3,(H,25,29)
InChIKeyASSLIHUBCABNOA-UHFFFAOYSA-N
XLogP5.08
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-(1H-indazole-3-carbonylamino)benzoate
CID 16866357
N-(4-butylphenyl)-5-(methoxymethyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 16651864
butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 108808160
ethyl 4-[(4-butoxy-3,5-dichlorobenzoyl)amino]benzoate
CID 18848348
4-[[1-(4-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 7464430
butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate
CID 19171011
butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 7927019
4-[[1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carbonyl]amino]benzoic acid
CID 16652113
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
1-(4-methoxyphenyl)-N,5-dipropyltriazole-4-carboxamide
CID 17015604
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate
CID 82195040

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate (CID 16652060) is butyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2CCC)cc1.
What is the InChIKey of butyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate?
The InChIKey is ASSLIHUBCABNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-3-5-15-31-23(30)16-7-11-18(12-8-16)25-22(29)21-20(6-4-2)28(27-26-21)19-13-9-17(24)10-14-19/h7-14H,3-6,15H2,1-2H3,(H,25,29).
What are the key properties of butyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate?
butyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate has a molecular weight of 440.93 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[1-(4-chlorophenyl)-5-propyltriazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 16652060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).