2-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid

C11H17N3O2 — CID 62696651

IUPAC2-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILESCc1nc(C2CCCCC2C(=O)O)n(C)n1
InChIInChI=1S/C11H17N3O2/c1-7-12-10(14(2)13-7)8-5-3-4-6-9(8)11(15)16/h8-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyWPOWYFRQQOLTRJ-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.48
Rot. Bonds2

About 2-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid

2-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 62696651) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
PubChem CID62696651
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILESCc1nc(C2CCCCC2C(=O)O)n(C)n1
InChIInChI=1S/C11H17N3O2/c1-7-12-10(14(2)13-7)8-5-3-4-6-9(8)11(15)16/h8-9H,3-6H2,1-2H3,(H,15,16)
InChIKeyWPOWYFRQQOLTRJ-UHFFFAOYSA-N
XLogP1.48
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid (CID 62696651) is 2-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid is Cc1nc(C2CCCCC2C(=O)O)n(C)n1.
What is the InChIKey of 2-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is WPOWYFRQQOLTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-7-12-10(14(2)13-7)8-5-3-4-6-9(8)11(15)16/h8-9H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
2-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 223.28 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62696651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).