2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid

C13H20N4O3 — CID 66289181

IUPAC2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCC1CCCCC1N(C)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C13H20N4O3/c1-9-5-3-4-6-11(9)16(2)13(20)10-7-17(15-14-10)8-12(18)19/h7,9,11H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyLGNNCEURBRDJJC-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.01
Rot. Bonds4

About 2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66289181) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66289181
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCC1CCCCC1N(C)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C13H20N4O3/c1-9-5-3-4-6-11(9)16(2)13(20)10-7-17(15-14-10)8-12(18)19/h7,9,11H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyLGNNCEURBRDJJC-UHFFFAOYSA-N
XLogP1.01
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid (CID 66289181) is 2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid is CC1CCCCC1N(C)C(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is LGNNCEURBRDJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9-5-3-4-6-11(9)16(2)13(20)10-7-17(15-14-10)8-12(18)19/h7,9,11H,3-6,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 280.33 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66289181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).