2-[1-[methyl-[2-(triazol-1-yl)acetyl]amino]cyclohexyl]acetic acid

C13H20N4O3 — CID 115348210

IUPAC2-[1-[methyl-[2-(triazol-1-yl)acetyl]amino]cyclohexyl]acetic acid
SMILESCN(C(=O)Cn1ccnn1)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H20N4O3/c1-16(11(18)10-17-8-7-14-15-17)13(9-12(19)20)5-3-2-4-6-13/h7-8H,2-6,9-10H2,1H3,(H,19,20)
InChIKeySPUMXFSELCSQQK-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.91
Rot. Bonds5

About 2-[1-[methyl-[2-(triazol-1-yl)acetyl]amino]cyclohexyl]acetic acid

2-[1-[methyl-[2-(triazol-1-yl)acetyl]amino]cyclohexyl]acetic acid (PubChem CID 115348210) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[1-[methyl-[2-(triazol-1-yl)acetyl]amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[methyl-[2-(triazol-1-yl)acetyl]amino]cyclohexyl]acetic acid
PubChem CID115348210
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[1-[methyl-[2-(triazol-1-yl)acetyl]amino]cyclohexyl]acetic acid
SMILESCN(C(=O)Cn1ccnn1)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H20N4O3/c1-16(11(18)10-17-8-7-14-15-17)13(9-12(19)20)5-3-2-4-6-13/h7-8H,2-6,9-10H2,1H3,(H,19,20)
InChIKeySPUMXFSELCSQQK-UHFFFAOYSA-N
XLogP0.91
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[methyl-[2-(triazol-1-yl)acetyl]amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[methyl-[2-(triazol-1-yl)acetyl]amino]cyclohexyl]acetic acid (CID 115348210) is 2-[1-[methyl-[2-(triazol-1-yl)acetyl]amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[methyl-[2-(triazol-1-yl)acetyl]amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[methyl-[2-(triazol-1-yl)acetyl]amino]cyclohexyl]acetic acid is CN(C(=O)Cn1ccnn1)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[methyl-[2-(triazol-1-yl)acetyl]amino]cyclohexyl]acetic acid?
The InChIKey is SPUMXFSELCSQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-16(11(18)10-17-8-7-14-15-17)13(9-12(19)20)5-3-2-4-6-13/h7-8H,2-6,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[1-[methyl-[2-(triazol-1-yl)acetyl]amino]cyclohexyl]acetic acid?
2-[1-[methyl-[2-(triazol-1-yl)acetyl]amino]cyclohexyl]acetic acid has a molecular weight of 280.33 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[methyl-[2-(triazol-1-yl)acetyl]amino]cyclohexyl]acetic acid is sourced from PubChem (CID 115348210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).