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

C13H21N3O2 — CID 62722865

IUPAC2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILESCCCc1nc(C2CCCCC2C(=O)O)n(C)n1
InChIInChI=1S/C13H21N3O2/c1-3-6-11-14-12(16(2)15-11)9-7-4-5-8-10(9)13(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyDCOXOZNORPXAGF-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.13
Rot. Bonds4

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

2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 62722865) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
PubChem CID62722865
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILESCCCc1nc(C2CCCCC2C(=O)O)n(C)n1
InChIInChI=1S/C13H21N3O2/c1-3-6-11-14-12(16(2)15-11)9-7-4-5-8-10(9)13(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyDCOXOZNORPXAGF-UHFFFAOYSA-N
XLogP2.13
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 45484635
2-[(1-Propyltetrazol-5-yl)methyl]heptanoic acid
CID 69667764
methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate
CID 121340222
2-[4-(3-Methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid
CID 121439133
2-[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
CID 55107734
2-[4-(2-Methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
CID 55107782
2-(4-Cyclopentyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 55107784
2-[1-[(2,5-Dimethyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid
CID 55108184
2-(4-Propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 55108230
1-[(4-Propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 55108624
2-(4-Cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 55108625
2-[1-[(2-Methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid
CID 55108725

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid (CID 62722865) is 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid is CCCc1nc(C2CCCCC2C(=O)O)n(C)n1.
What is the InChIKey of 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is DCOXOZNORPXAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-6-11-14-12(16(2)15-11)9-7-4-5-8-10(9)13(17)18/h9-10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.13, 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-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62722865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).