(1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid

C15H21N3O2 — CID 104963281

IUPAC(1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc(C2CCCCC2)n[nH]1
InChIInChI=1S/C15H21N3O2/c19-15(20)12-9-5-4-8-11(12)14-16-13(17-18-14)10-6-2-1-3-7-10/h4-5,10-12H,1-3,6-9H2,(H,19,20)(H,16,17,18)/t11-,12+/m1/s1
InChIKeyPHXIUIAHJHZECO-NEPJUHHUSA-N
MW275.35 g/mol
LogP2.99
Rot. Bonds3

About (1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104963281) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104963281
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc(C2CCCCC2)n[nH]1
InChIInChI=1S/C15H21N3O2/c19-15(20)12-9-5-4-8-11(12)14-16-13(17-18-14)10-6-2-1-3-7-10/h4-5,10-12H,1-3,6-9H2,(H,19,20)(H,16,17,18)/t11-,12+/m1/s1
InChIKeyPHXIUIAHJHZECO-NEPJUHHUSA-N
XLogP2.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxylic acid
CID 61347315
(1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
CID 104963303
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
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylic acid
CID 103552358
1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 171144881
3-cyclopentyl-5-(oxan-4-yl)-1H-1,2,4-triazole
CID 62906735
2-(3-amino-1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxylic acid
CID 103980129
(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methanol
CID 61338898
2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxylic acid
CID 103980132
3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N-ethylpiperidine-1-carboxamide
CID 75476886
(3R)-3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N-ethylpiperidine-1-carboxamide
CID 97350725

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid (CID 104963281) is (1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1c1nc(C2CCCCC2)n[nH]1.
What is the InChIKey of (1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PHXIUIAHJHZECO-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H21N3O2/c19-15(20)12-9-5-4-8-11(12)14-16-13(17-18-14)10-6-2-1-3-7-10/h4-5,10-12H,1-3,6-9H2,(H,19,20)(H,16,17,18)/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104963281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).