4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide

C23H20N6O4 — CID 56524164

IUPAC4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3ccc(Nc4ccccc4)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C23H20N6O4/c1-33-18-10-7-15(8-11-18)22-26-21(27-28-22)14-24-23(30)16-9-12-19(20(13-16)29(31)32)25-17-5-3-2-4-6-17/h2-13,25H,14H2,1H3,(H,24,30)(H,26,27,28)
InChIKeyIKBWBBLPTSLIDA-UHFFFAOYSA-N
MW444.45 g/mol
LogP4.06
Rot. Bonds8

About 4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide

4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide (PubChem CID 56524164) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide
PubChem CID56524164
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3ccc(Nc4ccccc4)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C23H20N6O4/c1-33-18-10-7-15(8-11-18)22-26-21(27-28-22)14-24-23(30)16-9-12-19(20(13-16)29(31)32)25-17-5-3-2-4-6-17/h2-13,25H,14H2,1H3,(H,24,30)(H,26,27,28)
InChIKeyIKBWBBLPTSLIDA-UHFFFAOYSA-N
XLogP4.06
TPSA135.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methoxyphenyl)-2-nitro-N-phenylaniline
CID 54070021
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56524427
4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide
CID 87043473
tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate
CID 56524351
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dipropoxybenzamide
CID 56524628
methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
CID 60592651
N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 56523981
4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide
CID 56562552
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
CID 56523615
4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 27649998

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide (CID 56524164) is 4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide is COc1ccc(-c2n[nH]c(CNC(=O)c3ccc(Nc4ccccc4)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide?
The InChIKey is IKBWBBLPTSLIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-33-18-10-7-15(8-11-18)22-26-21(27-28-22)14-24-23(30)16-9-12-19(20(13-16)29(31)32)25-17-5-3-2-4-6-17/h2-13,25H,14H2,1H3,(H,24,30)(H,26,27,28).
What are the key properties of 4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide?
4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide has a molecular weight of 444.45 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 56524164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).