1-cyclohexylbenzotriazole-5-carboxylate

C13H14N3O2- — CID 7013530

IUPAC1-cyclohexylbenzotriazole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)nnn2C1CCCCC1
InChIInChI=1S/C13H15N3O2/c17-13(18)9-6-7-12-11(8-9)14-15-16(12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,17,18)/p-1
InChIKeyGLIAIPXYMCWRTG-UHFFFAOYSA-M
MW244.27 g/mol
LogP1.30
Rot. Bonds2

About 1-cyclohexylbenzotriazole-5-carboxylate

1-cyclohexylbenzotriazole-5-carboxylate (PubChem CID 7013530) has the molecular formula C13H14N3O2- and a molecular weight of 244.27 g/mol. Its IUPAC name is 1-cyclohexylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name1-cyclohexylbenzotriazole-5-carboxylate
PubChem CID7013530
Molecular FormulaC13H14N3O2-
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name1-cyclohexylbenzotriazole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)nnn2C1CCCCC1
InChIInChI=1S/C13H15N3O2/c17-13(18)9-6-7-12-11(8-9)14-15-16(12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,17,18)/p-1
InChIKeyGLIAIPXYMCWRTG-UHFFFAOYSA-M
XLogP1.30
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclohexylbenzotriazole-5-carboxamide
CID 53015649
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474
1-cyclohexyl-N-[(2R)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide
CID 92613233
1-cyclohexyl-N-[(2S)-2-(dimethylamino)-3-methylbutyl]benzotriazole-5-carboxamide
CID 92613232
1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid
CID 63922366
ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate
CID 53051674
3-cyclopropylbenzotriazole-5-carboxylic acid
CID 82784612
1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid
CID 43187095
1-(3-cyclopropylbenzotriazol-5-yl)ethanone
CID 83880884
1-cyclohexyl-N-[2-(2-fluorophenyl)-2-methylpropyl]benzotriazole-5-carboxamide
CID 46952052
1-cyclopentyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzotriazole-5-carboxamide
CID 46296501
N-(4-chlorophenyl)-1-(1-cyclopentylbenzotriazole-5-carbonyl)piperidine-4-carboxamide
CID 20932899

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylbenzotriazole-5-carboxylate?
The IUPAC name of 1-cyclohexylbenzotriazole-5-carboxylate (CID 7013530) is 1-cyclohexylbenzotriazole-5-carboxylate.
What is the SMILES notation for 1-cyclohexylbenzotriazole-5-carboxylate?
The canonical SMILES for 1-cyclohexylbenzotriazole-5-carboxylate is O=C([O-])c1ccc2c(c1)nnn2C1CCCCC1.
What is the InChIKey of 1-cyclohexylbenzotriazole-5-carboxylate?
The InChIKey is GLIAIPXYMCWRTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15N3O2/c17-13(18)9-6-7-12-11(8-9)14-15-16(12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,17,18)/p-1.
What are the key properties of 1-cyclohexylbenzotriazole-5-carboxylate?
1-cyclohexylbenzotriazole-5-carboxylate has a molecular weight of 244.27 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7013530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).