3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide

C19H20N6O4 — CID 175550903

IUPAC3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide
SMILESCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NCc1cn(CCc2ccccc2)nn1
InChIInChI=1S/C19H20N6O4/c1-29-17-10-14(19(20)26)9-16(25(27)28)18(17)21-11-15-12-24(23-22-15)8-7-13-5-3-2-4-6-13/h2-6,9-10,12,21H,7-8,11H2,1H3,(H2,20,26)
InChIKeyILRGAPCTZKPVIM-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.15
Rot. Bonds9

About 3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide

3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide (PubChem CID 175550903) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is 3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide.

Molecular Properties

Compound Name3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide
PubChem CID175550903
Molecular FormulaC19H20N6O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Name3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide
SMILESCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NCc1cn(CCc2ccccc2)nn1
InChIInChI=1S/C19H20N6O4/c1-29-17-10-14(19(20)26)9-16(25(27)28)18(17)21-11-15-12-24(23-22-15)8-7-13-5-3-2-4-6-13/h2-6,9-10,12,21H,7-8,11H2,1H3,(H2,20,26)
InChIKeyILRGAPCTZKPVIM-UHFFFAOYSA-N
XLogP2.15
TPSA138.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.15
H-Bond Donors ≤ 52
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

3-amino-5-methoxy-4-[[1-(naphthalen-2-ylmethyl)triazol-4-yl]methylamino]benzamide
CID 175550876
4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride
CID 156695346
4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid
CID 131986543
3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate
CID 175091688
2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270181
bis[[1-(2-phenylethyl)triazol-4-yl]methyl] propanedioate
CID 70688213
methyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate
CID 156703851
tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
CID 148838118
3-methoxy-5-nitro-4-(propylamino)benzoic acid
CID 166624997
3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid
CID 146346055
2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270561
2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698151

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide?
The IUPAC name of 3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide (CID 175550903) is 3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide.
What is the SMILES notation for 3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide?
The canonical SMILES for 3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide is COc1cc(C(N)=O)cc([N+](=O)[O-])c1NCc1cn(CCc2ccccc2)nn1.
What is the InChIKey of 3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide?
The InChIKey is ILRGAPCTZKPVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4/c1-29-17-10-14(19(20)26)9-16(25(27)28)18(17)21-11-15-12-24(23-22-15)8-7-13-5-3-2-4-6-13/h2-6,9-10,12,21H,7-8,11H2,1H3,(H2,20,26).
What are the key properties of 3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide?
3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide has a molecular weight of 396.41 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide is sourced from PubChem (CID 175550903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).