4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid

C13H20N4O3 — CID 43163099

IUPAC4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)CCn2ccnn2)(C(=O)O)CC1
InChIInChI=1S/C13H20N4O3/c1-10-2-5-13(6-3-10,12(19)20)15-11(18)4-8-17-9-7-14-16-17/h7,9-10H,2-6,8H2,1H3,(H,15,18)(H,19,20)
InChIKeyOFEYXMGXXPPFST-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.82
Rot. Bonds5

About 4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid

4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 43163099) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID43163099
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)CCn2ccnn2)(C(=O)O)CC1
InChIInChI=1S/C13H20N4O3/c1-10-2-5-13(6-3-10,12(19)20)15-11(18)4-8-17-9-7-14-16-17/h7,9-10H,2-6,8H2,1H3,(H,15,18)(H,19,20)
InChIKeyOFEYXMGXXPPFST-UHFFFAOYSA-N
XLogP0.82
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(propan-2-yl)-1-(1H-1,2,3-triazol-1-yl)cyclohexane-1-carboxylic acid, Mixture of diastereomers
CID 167738408
5-[3-(Triazol-1-yl)propyl]azepane-2-carboxylic acid
CID 69222323
(2R)-4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 28788871
(2S)-4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 28788873
(2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 28790027
1-[3-(Triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 28791113
2-Cyclopropyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 43162980
1-[3-(Triazol-1-yl)propanoylamino]cycloheptane-1-carboxylic acid
CID 43163196
4-Methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 43210966
3-Methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 43211127
1-[3-(Triazol-1-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 43329486
4-Ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 43341496

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid (CID 43163099) is 4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid is CC1CCC(NC(=O)CCn2ccnn2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is OFEYXMGXXPPFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10-2-5-13(6-3-10,12(19)20)15-11(18)4-8-17-9-7-14-16-17/h7,9-10H,2-6,8H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid?
4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43163099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).