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

C11H18N4O3 — CID 66288728

IUPAC2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCCCCCN(C)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C11H18N4O3/c1-3-4-5-6-14(2)11(18)9-7-15(13-12-9)8-10(16)17/h7H,3-6,8H2,1-2H3,(H,16,17)
InChIKeySGVXUDUHWRKHLP-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.62
Rot. Bonds7

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

2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66288728) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66288728
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCCCCCN(C)C(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C11H18N4O3/c1-3-4-5-6-14(2)11(18)9-7-15(13-12-9)8-10(16)17/h7H,3-6,8H2,1-2H3,(H,16,17)
InChIKeySGVXUDUHWRKHLP-UHFFFAOYSA-N
XLogP0.62
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]triazol-1-yl]acetic acid
CID 114238096
2-[4-[methyl(2-propan-2-yloxyethyl)carbamoyl]triazol-1-yl]acetic acid
CID 81062076
2-[4-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289613
2-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289790
2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid
CID 66288132
2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288357
2-[4-[methyl(pyridin-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66291027
2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288359
2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid
CID 106021479
2-[4-[methyl-(2-methylcyclohexyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289181
2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid
CID 82944582
2-[4-[[butyl(methyl)carbamoyl]amino]pyrazol-1-yl]acetic acid
CID 61184087

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid (CID 66288728) is 2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid is CCCCCN(C)C(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is SGVXUDUHWRKHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-3-4-5-6-14(2)11(18)9-7-15(13-12-9)8-10(16)17/h7H,3-6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 254.29 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66288728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).