2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid

C11H18N4O4 — CID 82944582

IUPAC2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid
SMILESCCCOCCCNC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C11H18N4O4/c1-2-5-19-6-3-4-12-11(18)9-7-15(14-13-9)8-10(16)17/h7H,2-6,8H2,1H3,(H,12,18)(H,16,17)
InChIKeyIYUURBKSEWDYDB-UHFFFAOYSA-N
MW270.29 g/mol
LogP-0.09
Rot. Bonds9

About 2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid

2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 82944582) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID82944582
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid
SMILESCCCOCCCNC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C11H18N4O4/c1-2-5-19-6-3-4-12-11(18)9-7-15(14-13-9)8-10(16)17/h7H,2-6,8H2,1H3,(H,12,18)(H,16,17)
InChIKeyIYUURBKSEWDYDB-UHFFFAOYSA-N
XLogP-0.09
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.09
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-ethoxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288954
2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 106240403
2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 66288366
2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288158
2-[4-(2-cyclohexylethylcarbamoyl)triazol-1-yl]acetic acid
CID 66290825
2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 79756022
2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 80689290
1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 82202521
2-[4-(octan-4-ylcarbamoyl)triazol-1-yl]acetic acid
CID 106021479
2-[4-(1-methoxypropan-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290810
2-[4-[(5-ethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 106005740
2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid
CID 106326770

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid (CID 82944582) is 2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid is CCCOCCCNC(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is IYUURBKSEWDYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-2-5-19-6-3-4-12-11(18)9-7-15(14-13-9)8-10(16)17/h7H,2-6,8H2,1H3,(H,12,18)(H,16,17).
What are the key properties of 2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 270.29 g/mol, XLogP of -0.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 82944582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).