ethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate

C18H23ClN4O3 — CID 45219680

IUPACethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate
SMILESCCCC(CC(=O)OCC)NC(=O)c1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C18H23ClN4O3/c1-3-5-15(10-17(24)26-4-2)20-18(25)16-12-23(22-21-16)11-13-6-8-14(19)9-7-13/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,20,25)
InChIKeyJGQWOJBMAVZXNO-UHFFFAOYSA-N
MW378.86 g/mol
LogP2.83
Rot. Bonds9

About ethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate

ethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate (PubChem CID 45219680) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is ethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate
PubChem CID45219680
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Nameethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate
SMILESCCCC(CC(=O)OCC)NC(=O)c1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C18H23ClN4O3/c1-3-5-15(10-17(24)26-4-2)20-18(25)16-12-23(22-21-16)11-13-6-8-14(19)9-7-13/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,20,25)
InChIKeyJGQWOJBMAVZXNO-UHFFFAOYSA-N
XLogP2.83
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 154805457
ethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate
CID 95722583
1-[(4-chlorophenyl)methyl]-N-[1-(6-methyl-2-pyridinyl)propan-2-yl]triazole-4-carboxamide
CID 45182739
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
N-(1-amino-4-methylpentan-2-yl)-1-benzyltriazole-4-carboxamide;hydrochloride
CID 119587268
1-[(4-chlorophenyl)methyl]-N-(1-propylpiperidin-4-yl)triazole-4-carboxamide
CID 25295269
ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55515823
ethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate
CID 45227567
1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide
CID 26393289
2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid
CID 106021479
1-[(4-chlorophenyl)methyl]-N-[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide
CID 26405167
1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide
CID 45249810

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate?
The IUPAC name of ethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate (CID 45219680) is ethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate.
What is the SMILES notation for ethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate?
The canonical SMILES for ethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate is CCCC(CC(=O)OCC)NC(=O)c1cn(Cc2ccc(Cl)cc2)nn1.
What is the InChIKey of ethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate?
The InChIKey is JGQWOJBMAVZXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-3-5-15(10-17(24)26-4-2)20-18(25)16-12-23(22-21-16)11-13-6-8-14(19)9-7-13/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,20,25).
What are the key properties of ethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate?
ethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate has a molecular weight of 378.86 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate is sourced from PubChem (CID 45219680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).