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

C14H23N3O2 — CID 55111654

IUPAC2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILESCn1nc(C(C)(C)C)nc1C1CCCCC1C(=O)O
InChIInChI=1S/C14H23N3O2/c1-14(2,3)13-15-11(17(4)16-13)9-7-5-6-8-10(9)12(18)19/h9-10H,5-8H2,1-4H3,(H,18,19)
InChIKeyNFFAAMVUNVWHEU-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.47
Rot. Bonds2

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

2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 55111654) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
PubChem CID55111654
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILESCn1nc(C(C)(C)C)nc1C1CCCCC1C(=O)O
InChIInChI=1S/C14H23N3O2/c1-14(2,3)13-15-11(17(4)16-13)9-7-5-6-8-10(9)12(18)19/h9-10H,5-8H2,1-4H3,(H,18,19)
InChIKeyNFFAAMVUNVWHEU-UHFFFAOYSA-N
XLogP2.47
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.47
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
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
1-[(4-Methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxylic acid
CID 55108774

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid (CID 55111654) is 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid is Cn1nc(C(C)(C)C)nc1C1CCCCC1C(=O)O.
What is the InChIKey of 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is NFFAAMVUNVWHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-14(2,3)13-15-11(17(4)16-13)9-7-5-6-8-10(9)12(18)19/h9-10H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 265.36 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55111654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).