N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C19H18N6O5 — CID 25161906

IUPACN-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H18N6O5/c1-23(10-18(26)22-14-4-3-5-15(9-14)30-2)19(27)13-6-7-16(17(8-13)25(28)29)24-12-20-11-21-24/h3-9,11-12H,10H2,1-2H3,(H,22,26)
InChIKeyQOCSMTKTXQJPPO-UHFFFAOYSA-N
MW410.39 g/mol
LogP1.89
Rot. Bonds7

About N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 25161906) has the molecular formula C19H18N6O5 and a molecular weight of 410.39 g/mol. Its IUPAC name is N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID25161906
Molecular FormulaC19H18N6O5
Molecular Weight410.39 g/mol
Exact Mass410.13
IUPAC NameN-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H18N6O5/c1-23(10-18(26)22-14-4-3-5-15(9-14)30-2)19(27)13-6-7-16(17(8-13)25(28)29)24-12-20-11-21-24/h3-9,11-12H,10H2,1-2H3,(H,22,26)
InChIKeyQOCSMTKTXQJPPO-UHFFFAOYSA-N
XLogP1.89
TPSA132.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
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

N-(3-methoxyphenyl)-4-(tetrazol-1-yl)benzamide
CID 764196
N-(4-Methoxy-2-nitro-phenyl)-4-tetrazol-1-yl-benzamide
CID 3165712
N-(4-methoxyphenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzamide
CID 1473812
N'-[2-(2-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979129
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979931
N'-[2-(4-ethylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 25161705
[2-(4-Methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 4853358
N-(3,4-dimethoxyphenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzamide
CID 1473802
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087
N'-[2-(4-methylphenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979879
4-methoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 2335100
N-(3-methoxyphenyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 17518681

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 25161906) is N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is QOCSMTKTXQJPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O5/c1-23(10-18(26)22-14-4-3-5-15(9-14)30-2)19(27)13-6-7-16(17(8-13)25(28)29)24-12-20-11-21-24/h3-9,11-12H,10H2,1-2H3,(H,22,26).
What are the key properties of N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 410.39 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 25161906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).