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

C13H20N4O3 — CID 60941479

IUPAC2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCCCC1C(=O)O)c1nncn1C
InChIInChI=1S/C13H20N4O3/c1-8(11-16-14-7-17(11)2)15-12(18)9-5-3-4-6-10(9)13(19)20/h7-10H,3-6H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyVLQFKGMJLVLDOR-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.88
Rot. Bonds4

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

2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 60941479) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID60941479
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCCCC1C(=O)O)c1nncn1C
InChIInChI=1S/C13H20N4O3/c1-8(11-16-14-7-17(11)2)15-12(18)9-5-3-4-6-10(9)13(19)20/h7-10H,3-6H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyVLQFKGMJLVLDOR-UHFFFAOYSA-N
XLogP0.88
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 60941479) is 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is CC(NC(=O)C1CCCCC1C(=O)O)c1nncn1C.
What is the InChIKey of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is VLQFKGMJLVLDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-8(11-16-14-7-17(11)2)15-12(18)9-5-3-4-6-10(9)13(19)20/h7-10H,3-6H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60941479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).