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

C13H14N6O3 — CID 5392609

IUPAC3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
SMILESC/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1cccc(C)c1
InChIInChI=1S/C13H14N6O3/c1-9-4-3-5-11(6-9)12(20)16-15-10(2)7-18-8-14-13(17-18)19(21)22/h3-6,8H,7H2,1-2H3,(H,16,20)/b15-10+
InChIKeyANUXFHRXEWNQGS-XNTDXEJSSA-N
MW302.29 g/mol
LogP1.30
Rot. Bonds5

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

3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide (PubChem CID 5392609) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
PubChem CID5392609
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
SMILESC/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1cccc(C)c1
InChIInChI=1S/C13H14N6O3/c1-9-4-3-5-11(6-9)12(20)16-15-10(2)7-18-8-14-13(17-18)19(21)22/h3-6,8H,7H2,1-2H3,(H,16,20)/b15-10+
InChIKeyANUXFHRXEWNQGS-XNTDXEJSSA-N
XLogP1.30
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62024552
2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 1219191
N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide
CID 6022354
4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5396965
5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide
CID 6379703
2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
CID 6303006
2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
CID 3278643
2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 6161256
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide
CID 576935
N-ethyl-N-[(3-methylphenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47058565
1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62023816

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
The IUPAC name of 3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide (CID 5392609) is 3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide.
What is the SMILES notation for 3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
The canonical SMILES for 3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide is C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1cccc(C)c1.
What is the InChIKey of 3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
The InChIKey is ANUXFHRXEWNQGS-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H14N6O3/c1-9-4-3-5-11(6-9)12(20)16-15-10(2)7-18-8-14-13(17-18)19(21)22/h3-6,8H,7H2,1-2H3,(H,16,20)/b15-10+.
What are the key properties of 3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide has a molecular weight of 302.29 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide is sourced from PubChem (CID 5392609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).