2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid

C16H20N4O3 — CID 94942803

IUPAC2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid
SMILESCCCCNC(=O)Cn1nnc(CC(=O)O)c1-c1ccccc1
InChIInChI=1S/C16H20N4O3/c1-2-3-9-17-14(21)11-20-16(12-7-5-4-6-8-12)13(18-19-20)10-15(22)23/h4-8H,2-3,9-11H2,1H3,(H,17,21)(H,22,23)
InChIKeyHKNRRLGUJBIXJQ-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.49
Rot. Bonds8

About 2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid

2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid (PubChem CID 94942803) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid
PubChem CID94942803
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid
SMILESCCCCNC(=O)Cn1nnc(CC(=O)O)c1-c1ccccc1
InChIInChI=1S/C16H20N4O3/c1-2-3-9-17-14(21)11-20-16(12-7-5-4-6-8-12)13(18-19-20)10-15(22)23/h4-8H,2-3,9-11H2,1H3,(H,17,21)(H,22,23)
InChIKeyHKNRRLGUJBIXJQ-UHFFFAOYSA-N
XLogP1.49
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-phenyl-1-propyltriazol-4-yl)acetic acid
CID 82205190
2-[1-(2-hydroxyethyl)-5-phenyltriazol-4-yl]acetic acid
CID 82210158
2-[5-(4-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide
CID 94946279
N-butyl-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 4064418
2-[4-(hydroxymethyl)-5-(2-methylphenyl)triazol-1-yl]-N-propylacetamide
CID 82211353
2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide
CID 94946287
2-(4,5-diphenylpyrazol-1-yl)-N-[3-(ethylamino)propyl]acetamide
CID 14699563
2-(4,5-diphenyltriazol-1-yl)-N-methylacetamide
CID 59363214
N-butyl-2-(4-methoxy-6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 91938943
2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide
CID 82211365
butyl 2-(4-acetyl-5-phenyltriazol-1-yl)acetate
CID 82202839
5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 94946264

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid (CID 94942803) is 2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid is CCCCNC(=O)Cn1nnc(CC(=O)O)c1-c1ccccc1.
What is the InChIKey of 2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid?
The InChIKey is HKNRRLGUJBIXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-2-3-9-17-14(21)11-20-16(12-7-5-4-6-8-12)13(18-19-20)10-15(22)23/h4-8H,2-3,9-11H2,1H3,(H,17,21)(H,22,23).
What are the key properties of 2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid?
2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid has a molecular weight of 316.36 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid is sourced from PubChem (CID 94942803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).