4-methoxy-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide

C13H14N6O4 — CID 6079782

IUPAC4-methoxy-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
SMILESCOc1ccc(C(=O)N/N=C(\C)Cn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C13H14N6O4/c1-9(7-18-8-14-13(17-18)19(21)22)15-16-12(20)10-3-5-11(23-2)6-4-10/h3-6,8H,7H2,1-2H3,(H,16,20)/b15-9+
InChIKeyBFJYBUFIKPFBSQ-OQLLNIDSSA-N
MW318.29 g/mol
LogP1.00
Rot. Bonds6

About 4-methoxy-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide

4-methoxy-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide (PubChem CID 6079782) has the molecular formula C13H14N6O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-methoxy-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
PubChem CID6079782
Molecular FormulaC13H14N6O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name4-methoxy-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
SMILESCOc1ccc(C(=O)N/N=C(\C)Cn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C13H14N6O4/c1-9(7-18-8-14-13(17-18)19(21)22)15-16-12(20)10-3-5-11(23-2)6-4-10/h3-6,8H,7H2,1-2H3,(H,16,20)/b15-9+
InChIKeyBFJYBUFIKPFBSQ-OQLLNIDSSA-N
XLogP1.00
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-butoxy-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 660181
4-ethoxy-N-4H-1,2,4-triazol-3-ylbenzamide
CID 590988
2-hydroxy-N'-(2-{3-nitro-1H-1,2,4-triazol-1-yl}-1-methylethylidene)benzohydrazide
CID 9557304
(3-Amino-[1,2,4]triazol-4-yl)-(4-methoxy-phenyl)-methanone
CID 2938648
1-(4-methoxybenzoyl)-1H-1,2,4-triazol-3-amine
CID 3235777
2,4-dihydroxy-N'-(2-{3-nitro-1H-1,2,4-triazol-1-yl}-1-methylethylidene)benzohydrazide
CID 9642084
N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 60155481
N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-(trifluoromethoxy)benzamide
CID 60155482
(3-Amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone
CID 659941
4-ethoxy-N-(1,2,4-triazol-4-yl)benzamide
CID 669400
[4-(1,2,4-Triazol-4-ylcarbamoyl)phenyl] acetate
CID 743761
4-methoxy-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 814682

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
The IUPAC name of 4-methoxy-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide (CID 6079782) is 4-methoxy-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide.
What is the SMILES notation for 4-methoxy-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
The canonical SMILES for 4-methoxy-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide is COc1ccc(C(=O)N/N=C(\C)Cn2cnc([N+](=O)[O-])n2)cc1.
What is the InChIKey of 4-methoxy-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
The InChIKey is BFJYBUFIKPFBSQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H14N6O4/c1-9(7-18-8-14-13(17-18)19(21)22)15-16-12(20)10-3-5-11(23-2)6-4-10/h3-6,8H,7H2,1-2H3,(H,16,20)/b15-9+.
What are the key properties of 4-methoxy-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
4-methoxy-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide has a molecular weight of 318.29 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide is sourced from PubChem (CID 6079782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).