2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid

C12H17N3O2 — CID 61347315

IUPAC2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nc(C2CC2)n[nH]1
InChIInChI=1S/C12H17N3O2/c16-12(17)9-4-2-1-3-8(9)11-13-10(14-15-11)7-5-6-7/h7-9H,1-6H2,(H,16,17)(H,13,14,15)
InChIKeySIGZSKXSEZWLSG-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.04
Rot. Bonds3

About 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid

2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 61347315) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid
PubChem CID61347315
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nc(C2CC2)n[nH]1
InChIInChI=1S/C12H17N3O2/c16-12(17)9-4-2-1-3-8(9)11-13-10(14-15-11)7-5-6-7/h7-9H,1-6H2,(H,16,17)(H,13,14,15)
InChIKeySIGZSKXSEZWLSG-UHFFFAOYSA-N
XLogP2.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 104963281
2-(3-amino-1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxylic acid
CID 103980129
2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxylic acid
CID 103980132
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylic acid
CID 103552358
2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 62720546
3-cyclopentyl-5-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole
CID 104622352
3-cyclobutyl-5-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 84664294
2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-ethylpiperidine-1-carboxamide
CID 110194772
4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 167760821
2-(5-amino-1H-imidazo[4,5-b]pyridin-2-yl)cyclohexane-1-carboxylic acid
CID 79820848
2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 66469339
2-(6-methyl-1H-benzimidazol-2-yl)cyclohexane-1-carboxylic acid
CID 43379455

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid (CID 61347315) is 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1c1nc(C2CC2)n[nH]1.
What is the InChIKey of 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is SIGZSKXSEZWLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-12(17)9-4-2-1-3-8(9)11-13-10(14-15-11)7-5-6-7/h7-9H,1-6H2,(H,16,17)(H,13,14,15).
What are the key properties of 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid?
2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61347315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).