N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C15H18N6O6 — CID 23934107

IUPACN-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(C=NN(C)C(=O)Cn2cnc([N+](=O)[O-])n2)cc(OC)c1OC
InChIInChI=1S/C15H18N6O6/c1-19(13(22)8-20-9-16-15(18-20)21(23)24)17-7-10-5-11(25-2)14(27-4)12(6-10)26-3/h5-7,9H,8H2,1-4H3
InChIKeyXIRJMJWAQJSMJN-UHFFFAOYSA-N
MW378.35 g/mol
LogP0.70
Rot. Bonds8

About N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 23934107) has the molecular formula C15H18N6O6 and a molecular weight of 378.35 g/mol. Its IUPAC name is N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound NameN-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID23934107
Molecular FormulaC15H18N6O6
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC NameN-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(C=NN(C)C(=O)Cn2cnc([N+](=O)[O-])n2)cc(OC)c1OC
InChIInChI=1S/C15H18N6O6/c1-19(13(22)8-20-9-16-15(18-20)21(23)24)17-7-10-5-11(25-2)14(27-4)12(6-10)26-3/h5-7,9H,8H2,1-4H3
InChIKeyXIRJMJWAQJSMJN-UHFFFAOYSA-N
XLogP0.70
TPSA134.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136919391
1-(3-bromo-4-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47290066
ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate
CID 60974661
N-methyl-2-(2-methylquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 56679893
N-(2,4-dimethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749626
N-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide
CID 88523699
1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275393
2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate
CID 59286427
N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6264010
1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5076741
N-(1-adamantylmethyl)-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 51085915
2-(2-nitrophenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5457712

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 23934107) is N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(C=NN(C)C(=O)Cn2cnc([N+](=O)[O-])n2)cc(OC)c1OC.
What is the InChIKey of N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is XIRJMJWAQJSMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O6/c1-19(13(22)8-20-9-16-15(18-20)21(23)24)17-7-10-5-11(25-2)14(27-4)12(6-10)26-3/h5-7,9H,8H2,1-4H3.
What are the key properties of N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 378.35 g/mol, XLogP of 0.70, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 23934107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).