ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate

C18H23N3O2 — CID 139205006

IUPACethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(CC3CCCCC3)nn2)cc1
InChIInChI=1S/C18H23N3O2/c1-2-23-18(22)15-8-10-17(11-9-15)21-13-16(19-20-21)12-14-6-4-3-5-7-14/h8-11,13-14H,2-7,12H2,1H3
InChIKeyLPMZTTCEUPIOAX-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.57
Rot. Bonds5

About ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate

ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate (PubChem CID 139205006) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate
PubChem CID139205006
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nameethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(CC3CCCCC3)nn2)cc1
InChIInChI=1S/C18H23N3O2/c1-2-23-18(22)15-8-10-17(11-9-15)21-13-16(19-20-21)12-14-6-4-3-5-7-14/h8-11,13-14H,2-7,12H2,1H3
InChIKeyLPMZTTCEUPIOAX-UHFFFAOYSA-N
XLogP3.57
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]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

propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82195646
[1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate
CID 146036281
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
ethyl 3-amino-4-(cycloheptylmethyl)benzoate
CID 158065347
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate
CID 141014623
ethyl 4-(cyclopentanecarbonyl)benzoate
CID 24724161
ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate
CID 71497303
1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365495
ethane;[2-[4-(4-ethyltriazol-1-yl)phenyl]-2-oxoethyl] carbamate
CID 142311805
ethyl 4-[4-[(1-oxoacridin-10-yl)methyl]triazol-1-yl]benzoate
CID 141433870
ethyl 4-[4-(4-imidazol-1-ylbenzoyl)triazol-1-yl]benzoate
CID 1489100

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate (CID 139205006) is ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2cc(CC3CCCCC3)nn2)cc1.
What is the InChIKey of ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate?
The InChIKey is LPMZTTCEUPIOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-23-18(22)15-8-10-17(11-9-15)21-13-16(19-20-21)12-14-6-4-3-5-7-14/h8-11,13-14H,2-7,12H2,1H3.
What are the key properties of ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate?
ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate has a molecular weight of 313.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate is sourced from PubChem (CID 139205006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).