[3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate

C20H20N4O3 — CID 162422442

IUPAC[3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate
SMILESCC(=O)Cn1nnc(-c2ccccc2)c1COC(=O)NCc1ccccc1
InChIInChI=1S/C20H20N4O3/c1-15(25)13-24-18(19(22-23-24)17-10-6-3-7-11-17)14-27-20(26)21-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,21,26)
InChIKeyWXRQXWFHRZFFIN-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.96
Rot. Bonds7

About [3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate

[3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate (PubChem CID 162422442) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is [3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate.

Molecular Properties

Compound Name[3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate
PubChem CID162422442
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name[3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate
SMILESCC(=O)Cn1nnc(-c2ccccc2)c1COC(=O)NCc1ccccc1
InChIInChI=1S/C20H20N4O3/c1-15(25)13-24-18(19(22-23-24)17-10-6-3-7-11-17)14-27-20(26)21-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,21,26)
InChIKeyWXRQXWFHRZFFIN-UHFFFAOYSA-N
XLogP2.96
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-acetamido-N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]acetamide
CID 118739441
(9S,10R)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one
CID 101962002
[3-(2-oxo-3-sulfanylpropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate
CID 162394498
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate
CID 135002055
[(1-Benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide
CID 135004178
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)butanoate
CID 135005024
methyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
CID 135057657
(3-Benzyl-5-phenyltriazol-4-yl)methyl acetate
CID 138980861
methyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 146166525
1-Benzyl-4-(diethoxymethyl)-5-phenyltriazole
CID 162408196
1-Benzyl-5-(diethoxymethyl)-4-phenyltriazole
CID 162408197
(9S)-9-methyl-10-phenyl-16-[4-(trifluoromethyl)phenyl]-11-oxa-1,8,14,15-tetrazabicyclo[11.2.1]hexadeca-13(16),14-dien-7-one
CID 177430655

Frequently Asked Questions

What is the IUPAC name of [3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate?
The IUPAC name of [3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate (CID 162422442) is [3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate.
What is the SMILES notation for [3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate?
The canonical SMILES for [3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate is CC(=O)Cn1nnc(-c2ccccc2)c1COC(=O)NCc1ccccc1.
What is the InChIKey of [3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate?
The InChIKey is WXRQXWFHRZFFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-15(25)13-24-18(19(22-23-24)17-10-6-3-7-11-17)14-27-20(26)21-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,21,26).
What are the key properties of [3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate?
[3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate has a molecular weight of 364.41 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-oxopropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate is sourced from PubChem (CID 162422442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).