3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid

C13H20N4O3 — CID 61291446

IUPAC3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)CCn2cncn2)(C(=O)O)C1
InChIInChI=1S/C13H20N4O3/c1-10-3-2-5-13(7-10,12(19)20)16-11(18)4-6-17-9-14-8-15-17/h8-10H,2-7H2,1H3,(H,16,18)(H,19,20)
InChIKeyNKUKGNILGBYMRL-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.82
Rot. Bonds5

About 3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid

3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 61291446) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID61291446
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)CCn2cncn2)(C(=O)O)C1
InChIInChI=1S/C13H20N4O3/c1-10-3-2-5-13(7-10,12(19)20)16-11(18)4-6-17-9-14-8-15-17/h8-10H,2-7H2,1H3,(H,16,18)(H,19,20)
InChIKeyNKUKGNILGBYMRL-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid (CID 61291446) is 3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)CCn2cncn2)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is NKUKGNILGBYMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10-3-2-5-13(7-10,12(19)20)16-11(18)4-6-17-9-14-8-15-17/h8-10H,2-7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid?
3-methyl-1-[3-(1,2,4-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 3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61291446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).