2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid

C14H23N3O2 — CID 62721995

IUPAC2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
SMILESCC(C)Cc1nc(C2CCCCC2C(=O)O)n(C)n1
InChIInChI=1S/C14H23N3O2/c1-9(2)8-12-15-13(17(3)16-12)10-6-4-5-7-11(10)14(18)19/h9-11H,4-8H2,1-3H3,(H,18,19)
InChIKeyVFYGZORFDNUMGA-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.37
Rot. Bonds4

About 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid

2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 62721995) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
PubChem CID62721995
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
SMILESCC(C)Cc1nc(C2CCCCC2C(=O)O)n(C)n1
InChIInChI=1S/C14H23N3O2/c1-9(2)8-12-15-13(17(3)16-12)10-6-4-5-7-11(10)14(18)19/h9-11H,4-8H2,1-3H3,(H,18,19)
InChIKeyVFYGZORFDNUMGA-UHFFFAOYSA-N
XLogP2.37
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid (CID 62721995) is 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid is CC(C)Cc1nc(C2CCCCC2C(=O)O)n(C)n1.
What is the InChIKey of 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VFYGZORFDNUMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-9(2)8-12-15-13(17(3)16-12)10-6-4-5-7-11(10)14(18)19/h9-11H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid?
2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 265.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62721995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).