N-benzyl-2-[4-(4-hydroxybutyl)triazol-1-yl]acetamide

C15H20N4O2 — CID 122193637

IUPACN-benzyl-2-[4-(4-hydroxybutyl)triazol-1-yl]acetamide
SMILESO=C(Cn1cc(CCCCO)nn1)NCc1ccccc1
InChIInChI=1S/C15H20N4O2/c20-9-5-4-8-14-11-19(18-17-14)12-15(21)16-10-13-6-2-1-3-7-13/h1-3,6-7,11,20H,4-5,8-10,12H2,(H,16,21)
InChIKeyDKVDICQXGBUJLF-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.91
Rot. Bonds8

About N-benzyl-2-[4-(4-hydroxybutyl)triazol-1-yl]acetamide

N-benzyl-2-[4-(4-hydroxybutyl)triazol-1-yl]acetamide (PubChem CID 122193637) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-benzyl-2-[4-(4-hydroxybutyl)triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(4-hydroxybutyl)triazol-1-yl]acetamide
PubChem CID122193637
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC NameN-benzyl-2-[4-(4-hydroxybutyl)triazol-1-yl]acetamide
SMILESO=C(Cn1cc(CCCCO)nn1)NCc1ccccc1
InChIInChI=1S/C15H20N4O2/c20-9-5-4-8-14-11-19(18-17-14)12-15(21)16-10-13-6-2-1-3-7-13/h1-3,6-7,11,20H,4-5,8-10,12H2,(H,16,21)
InChIKeyDKVDICQXGBUJLF-UHFFFAOYSA-N
XLogP0.91
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.91
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

(3S)-3-[[2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 49783020
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(1-neopentyl-1H-1,2,3-triazol-4-yl)cyclopropylamino)butan-2-yl)acetamide
CID 52947059
[(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid
CID 122180393
N-[(1-benzyltriazol-4-yl)methyl]-2-(diethylamino)acetamide
CID 51050637
N-ethyl-2-(4-phenyl-1H-1,2,3-triazol-1-yl)acetamide
CID 53317360
N1-(4-(4-(5-hydroxypentyl)-1H-1,2,3-triazol-1-yl)phenyl)-N2-(2,2,6,6-tetramethylpiperidin-4-yl)oxalamide
CID 53318146
2-[4-(aminomethyl)triazol-1-yl]-N-benzylacetamide
CID 55029568
N-benzyl-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
CID 62401095
3-[1-[2-(Benzylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 107461035
N-benzyl-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]acetamide
CID 116006357
N-benzyl-2-[4-(2-hydroxybutyl)triazol-1-yl]acetamide
CID 122193569
5-[1-[2-(Benzylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid
CID 122193638

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(4-hydroxybutyl)triazol-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-(4-hydroxybutyl)triazol-1-yl]acetamide (CID 122193637) is N-benzyl-2-[4-(4-hydroxybutyl)triazol-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-(4-hydroxybutyl)triazol-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-(4-hydroxybutyl)triazol-1-yl]acetamide is O=C(Cn1cc(CCCCO)nn1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-(4-hydroxybutyl)triazol-1-yl]acetamide?
The InChIKey is DKVDICQXGBUJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c20-9-5-4-8-14-11-19(18-17-14)12-15(21)16-10-13-6-2-1-3-7-13/h1-3,6-7,11,20H,4-5,8-10,12H2,(H,16,21).
What are the key properties of N-benzyl-2-[4-(4-hydroxybutyl)triazol-1-yl]acetamide?
N-benzyl-2-[4-(4-hydroxybutyl)triazol-1-yl]acetamide has a molecular weight of 288.35 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(4-hydroxybutyl)triazol-1-yl]acetamide is sourced from PubChem (CID 122193637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).