2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide

C16H22N4O2 — CID 82211365

IUPAC2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1nnc(CO)c1CCc1ccccc1
InChIInChI=1S/C16H22N4O2/c1-2-10-17-16(22)11-20-15(14(12-21)18-19-20)9-8-13-6-4-3-5-7-13/h3-7,21H,2,8-12H2,1H3,(H,17,22)
InChIKeyQVWHNMCLYVZLNQ-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.08
Rot. Bonds8

About 2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide

2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide (PubChem CID 82211365) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide
PubChem CID82211365
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1nnc(CO)c1CCc1ccccc1
InChIInChI=1S/C16H22N4O2/c1-2-10-17-16(22)11-20-15(14(12-21)18-19-20)9-8-13-6-4-3-5-7-13/h3-7,21H,2,8-12H2,1H3,(H,17,22)
InChIKeyQVWHNMCLYVZLNQ-UHFFFAOYSA-N
XLogP1.08
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(hydroxymethyl)-5-(2-methylphenyl)triazol-1-yl]-N-propylacetamide
CID 82211353
2-[5-(4-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide
CID 94946279
2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide
CID 94946287
5-ethyl-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 62060940
2-(5-tert-butyltetrazol-1-yl)-N-(2-phenylethyl)acetamide
CID 60548380
2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid
CID 94942803
(5-benzyl-1-butyltriazol-4-yl)methanol
CID 82205364
N-(2-phenylethyl)-2-(propylamino)acetamide
CID 54818782
1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202366
1-[2-(benzylamino)-2-oxoethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 82202406
2-[5-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
CID 82211268
benzene;molecular hydrogen;2-phenyl-N-propylacetamide
CID 144955399

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide (CID 82211365) is 2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide is CCCNC(=O)Cn1nnc(CO)c1CCc1ccccc1.
What is the InChIKey of 2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide?
The InChIKey is QVWHNMCLYVZLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-2-10-17-16(22)11-20-15(14(12-21)18-19-20)9-8-13-6-4-3-5-7-13/h3-7,21H,2,8-12H2,1H3,(H,17,22).
What are the key properties of 2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide?
2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide has a molecular weight of 302.38 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide is sourced from PubChem (CID 82211365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).