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

C12H17N3O2 — CID 55108625

IUPAC2-(4-cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nncn1C1CC1
InChIInChI=1S/C12H17N3O2/c16-12(17)10-4-2-1-3-9(10)11-14-13-7-15(11)8-5-6-8/h7-10H,1-6H2,(H,16,17)
InChIKeyMJQAQLULUJWWMJ-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.97
Rot. Bonds3

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

2-(4-cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 55108625) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(4-cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
PubChem CID55108625
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-(4-cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nncn1C1CC1
InChIInChI=1S/C12H17N3O2/c16-12(17)10-4-2-1-3-9(10)11-14-13-7-15(11)8-5-6-8/h7-10H,1-6H2,(H,16,17)
InChIKeyMJQAQLULUJWWMJ-UHFFFAOYSA-N
XLogP1.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate
CID 121439123
2-[4-(3-Methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid
CID 121439133
Methyl 3-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate
CID 145825778
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-(4-Cyclohexyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 55107831
2-[1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid
CID 55108085
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]cyclopentane-1-carboxylic acid
CID 55108623
1-[(4-Propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 55108624
2-[1-[(4-Cyclopropyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid
CID 55108676

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid (CID 55108625) is 2-(4-cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1c1nncn1C1CC1.
What is the InChIKey of 2-(4-cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is MJQAQLULUJWWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-12(17)10-4-2-1-3-9(10)11-14-13-7-15(11)8-5-6-8/h7-10H,1-6H2,(H,16,17).
What are the key properties of 2-(4-cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
2-(4-cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55108625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).