benzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate

C29H23N5O5 — CID 46188993

IUPACbenzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate
SMILESO=C(OCc1ccccc1)N(Cc1ccccc1)n1c(-c2ccc([N+](=O)[O-])cc2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C29H23N5O5/c35-28-32(25-14-8-3-9-15-25)30-27(24-16-18-26(19-17-24)34(37)38)33(28)31(20-22-10-4-1-5-11-22)29(36)39-21-23-12-6-2-7-13-23/h1-19H,20-21H2
InChIKeyHROKAIZPNPSFBF-UHFFFAOYSA-N
MW521.53 g/mol
LogP5.08
Rot. Bonds8

About benzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate

benzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate (PubChem CID 46188993) has the molecular formula C29H23N5O5 and a molecular weight of 521.53 g/mol. Its IUPAC name is benzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate
PubChem CID46188993
Molecular FormulaC29H23N5O5
Molecular Weight521.53 g/mol
Exact Mass521.17
IUPAC Namebenzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate
SMILESO=C(OCc1ccccc1)N(Cc1ccccc1)n1c(-c2ccc([N+](=O)[O-])cc2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C29H23N5O5/c35-28-32(25-14-8-3-9-15-25)30-27(24-16-18-26(19-17-24)34(37)38)33(28)31(20-22-10-4-1-5-11-22)29(36)39-21-23-12-6-2-7-13-23/h1-19H,20-21H2
InChIKeyHROKAIZPNPSFBF-UHFFFAOYSA-N
XLogP5.08
TPSA112.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-ethyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate
CID 101493952
N-[(E)-benzylideneamino]-5-(4-nitrophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide
CID 14469211
ethyl N-ethyl-N-[1-(4-methylphenyl)-3-(3-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]carbamate
CID 101493951

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate (CID 46188993) is benzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate is O=C(OCc1ccccc1)N(Cc1ccccc1)n1c(-c2ccc([N+](=O)[O-])cc2)nn(-c2ccccc2)c1=O.
What is the InChIKey of benzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate?
The InChIKey is HROKAIZPNPSFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O5/c35-28-32(25-14-8-3-9-15-25)30-27(24-16-18-26(19-17-24)34(37)38)33(28)31(20-22-10-4-1-5-11-22)29(36)39-21-23-12-6-2-7-13-23/h1-19H,20-21H2.
What are the key properties of benzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate?
benzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate has a molecular weight of 521.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[3-(4-nitrophenyl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]carbamate is sourced from PubChem (CID 46188993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).