1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid

C14H17N3O2 — CID 43187095

IUPAC1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid
SMILESCC1CCCCC1n1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H17N3O2/c1-9-4-2-3-5-12(9)17-13-7-6-10(14(18)19)8-11(13)15-16-17/h6-9,12H,2-5H2,1H3,(H,18,19)
InChIKeySIJMDNSBQGTURV-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.88
Rot. Bonds2

About 1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid

1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid (PubChem CID 43187095) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid
PubChem CID43187095
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid
SMILESCC1CCCCC1n1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H17N3O2/c1-9-4-2-3-5-12(9)17-13-7-6-10(14(18)19)8-11(13)15-16-17/h6-9,12H,2-5H2,1H3,(H,18,19)
InChIKeySIJMDNSBQGTURV-UHFFFAOYSA-N
XLogP2.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid (CID 43187095) is 1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid is CC1CCCCC1n1nnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid?
The InChIKey is SIJMDNSBQGTURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-4-2-3-5-12(9)17-13-7-6-10(14(18)19)8-11(13)15-16-17/h6-9,12H,2-5H2,1H3,(H,18,19).
What are the key properties of 1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid?
1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 43187095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).