3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

C11H13N7O4 — CID 51682471

IUPAC3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCOc1cc(/C=N/Nc2nncn2N)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C11H13N7O4/c1-21-9-4-7(3-8(18(19)20)10(9)22-2)5-13-15-11-16-14-6-17(11)12/h3-6H,12H2,1-2H3,(H,15,16)/b13-5+
InChIKeyRKUOQXONXNMUCH-WLRTZDKTSA-N
MW307.27 g/mol
LogP0.36
Rot. Bonds6

About 3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 51682471) has the molecular formula C11H13N7O4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID51682471
Molecular FormulaC11H13N7O4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Name3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCOc1cc(/C=N/Nc2nncn2N)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C11H13N7O4/c1-21-9-4-7(3-8(18(19)20)10(9)22-2)5-13-15-11-16-14-6-17(11)12/h3-6H,12H2,1-2H3,(H,15,16)/b13-5+
InChIKeyRKUOQXONXNMUCH-WLRTZDKTSA-N
XLogP0.36
TPSA142.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 50.36
H-Bond Donors ≤ 52
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

4-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 137069778
4-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 4296551
4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxy-3-nitrophenol
CID 137089110
4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol
CID 137060009
5-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one
CID 16765451
3-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6070487
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
CID 135472466
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 5163998
3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 171700457
N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 110505855
2-[(2Z)-2-[(3,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136788195
1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5076741

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (CID 51682471) is 3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is COc1cc(/C=N/Nc2nncn2N)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is RKUOQXONXNMUCH-WLRTZDKTSA-N. The full InChI is InChI=1S/C11H13N7O4/c1-21-9-4-7(3-8(18(19)20)10(9)22-2)5-13-15-11-16-14-6-17(11)12/h3-6H,12H2,1-2H3,(H,15,16)/b13-5+.
What are the key properties of 3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 307.27 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 51682471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).