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

C20H20N4O3S — CID 162394498

IUPAC[3-(2-oxo-3-sulfanylpropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate
SMILESO=C(CS)Cn1nnc(-c2ccccc2)c1COC(=O)NCc1ccccc1
InChIInChI=1S/C20H20N4O3S/c25-17(14-28)12-24-18(19(22-23-24)16-9-5-2-6-10-16)13-27-20(26)21-11-15-7-3-1-4-8-15/h1-10,28H,11-14H2,(H,21,26)
InChIKeyACPMMZPAJPOHHG-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.87
Rot. Bonds8

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

[3-(2-oxo-3-sulfanylpropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate (PubChem CID 162394498) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is [3-(2-oxo-3-sulfanylpropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate.

Molecular Properties

Compound Name[3-(2-oxo-3-sulfanylpropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate
PubChem CID162394498
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name[3-(2-oxo-3-sulfanylpropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate
SMILESO=C(CS)Cn1nnc(-c2ccccc2)c1COC(=O)NCc1ccccc1
InChIInChI=1S/C20H20N4O3S/c25-17(14-28)12-24-18(19(22-23-24)16-9-5-2-6-10-16)13-27-20(26)21-11-15-7-3-1-4-8-15/h1-10,28H,11-14H2,(H,21,26)
InChIKeyACPMMZPAJPOHHG-UHFFFAOYSA-N
XLogP2.87
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-oxo-3-sulfanylpropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate?
The IUPAC name of [3-(2-oxo-3-sulfanylpropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate (CID 162394498) is [3-(2-oxo-3-sulfanylpropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate.
What is the SMILES notation for [3-(2-oxo-3-sulfanylpropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate?
The canonical SMILES for [3-(2-oxo-3-sulfanylpropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate is O=C(CS)Cn1nnc(-c2ccccc2)c1COC(=O)NCc1ccccc1.
What is the InChIKey of [3-(2-oxo-3-sulfanylpropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate?
The InChIKey is ACPMMZPAJPOHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-17(14-28)12-24-18(19(22-23-24)16-9-5-2-6-10-16)13-27-20(26)21-11-15-7-3-1-4-8-15/h1-10,28H,11-14H2,(H,21,26).
What are the key properties of [3-(2-oxo-3-sulfanylpropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate?
[3-(2-oxo-3-sulfanylpropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate has a molecular weight of 396.47 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-oxo-3-sulfanylpropyl)-5-phenyltriazol-4-yl]methyl N-benzylcarbamate is sourced from PubChem (CID 162394498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).