2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid

C13H20N4O4 — CID 66288158

IUPAC2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCCOC2CCCCC2)nn1
InChIInChI=1S/C13H20N4O4/c18-12(19)9-17-8-11(15-16-17)13(20)14-6-7-21-10-4-2-1-3-5-10/h8,10H,1-7,9H2,(H,14,20)(H,18,19)
InChIKeyKELQIXDSMJIHMZ-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.44
Rot. Bonds7

About 2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid

2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 66288158) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID66288158
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCCOC2CCCCC2)nn1
InChIInChI=1S/C13H20N4O4/c18-12(19)9-17-8-11(15-16-17)13(20)14-6-7-21-10-4-2-1-3-5-10/h8,10H,1-7,9H2,(H,14,20)(H,18,19)
InChIKeyKELQIXDSMJIHMZ-UHFFFAOYSA-N
XLogP0.44
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-cyclohexylethylcarbamoyl)triazol-1-yl]acetic acid
CID 66290825
2-[4-(2-ethoxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288954
2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 106240403
1-(2-cyclohexyloxyethyl)triazole-4-carbohydrazide
CID 63588317
2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 66288366
2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid
CID 82944582
N-(2-cycloheptyloxyethyl)-1-methylimidazole-4-carboxamide
CID 136516341
2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66290219
2-[4-[2-(oxolan-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 114131907
2-[4-[(3-ethoxycyclobutyl)carbamoyl]triazol-1-yl]acetic acid
CID 114120646
2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid
CID 106326770
2-[4-[(1-methoxycyclobutyl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 114120662

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid (CID 66288158) is 2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)NCCOC2CCCCC2)nn1.
What is the InChIKey of 2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is KELQIXDSMJIHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c18-12(19)9-17-8-11(15-16-17)13(20)14-6-7-21-10-4-2-1-3-5-10/h8,10H,1-7,9H2,(H,14,20)(H,18,19).
What are the key properties of 2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 296.33 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66288158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).