4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,3-dimethylbutanoic acid

C14H23N3O2 — CID 55156344

IUPAC4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(C2CCCCC2)n[nH]1
InChIInChI=1S/C14H23N3O2/c1-14(2,9-12(18)19)8-11-15-13(17-16-11)10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyWWXWTEHBFQTVMV-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.90
Rot. Bonds5

About 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,3-dimethylbutanoic acid

4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,3-dimethylbutanoic acid (PubChem CID 55156344) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,3-dimethylbutanoic acid
PubChem CID55156344
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(C2CCCCC2)n[nH]1
InChIInChI=1S/C14H23N3O2/c1-14(2,9-12(18)19)8-11-15-13(17-16-11)10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyWWXWTEHBFQTVMV-UHFFFAOYSA-N
XLogP2.90
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-amino(4H-1,2,4-triazol-3-yl))-1,2,2-trimethylcyclopentanecarboxylic acid
CID 16433546
2-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 18739516
3-(5-ethyl-1H-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid
CID 172383319
3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylic acid
CID 172383769
cis-(1R,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 40646583
trans-(1S,3R)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 40646595
trans-(1R,3S)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 40646607
cis-(1S,3S)-3-(3-amino-1H-1,2,4-triazol-5-yl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 40646621
4-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)butanoic acid
CID 61345340
3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)propanoic acid
CID 61345537
4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)butanoic acid
CID 61345538
1-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]cyclopentane-1-carboxylic acid
CID 61345539

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,3-dimethylbutanoic acid (CID 55156344) is 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nc(C2CCCCC2)n[nH]1.
What is the InChIKey of 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,3-dimethylbutanoic acid?
The InChIKey is WWXWTEHBFQTVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-14(2,9-12(18)19)8-11-15-13(17-16-11)10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,3-dimethylbutanoic acid?
4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,3-dimethylbutanoic acid has a molecular weight of 265.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 55156344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).