6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid

C14H21N3O2 — CID 55111143

IUPAC6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)Cc1nc(C2CC=CCC2C(=O)O)n(C)n1
InChIInChI=1S/C14H21N3O2/c1-9(2)8-12-15-13(17(3)16-12)10-6-4-5-7-11(10)14(18)19/h4-5,9-11H,6-8H2,1-3H3,(H,18,19)
InChIKeyFGCUONORJUSFAL-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.15
Rot. Bonds4

About 6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid

6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 55111143) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID55111143
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)Cc1nc(C2CC=CCC2C(=O)O)n(C)n1
InChIInChI=1S/C14H21N3O2/c1-9(2)8-12-15-13(17(3)16-12)10-6-4-5-7-11(10)14(18)19/h4-5,9-11H,6-8H2,1-3H3,(H,18,19)
InChIKeyFGCUONORJUSFAL-UHFFFAOYSA-N
XLogP2.15
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 55111143) is 6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid is CC(C)Cc1nc(C2CC=CCC2C(=O)O)n(C)n1.
What is the InChIKey of 6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FGCUONORJUSFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-9(2)8-12-15-13(17(3)16-12)10-6-4-5-7-11(10)14(18)19/h4-5,9-11H,6-8H2,1-3H3,(H,18,19).
What are the key properties of 6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 55111143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).