N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine

C18H15N7O3 — CID 53265105

IUPACN-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCOc1ccc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N7O3/c1-24-13-6-4-3-5-12(13)16-17(24)20-18(23-21-16)22-19-10-11-7-8-15(28-2)14(9-11)25(26)27/h3-10H,1-2H3,(H,20,22,23)/b19-10+
InChIKeyJJEZWGDKARFRHV-VXLYETTFSA-N
MW377.36 g/mol
LogP2.88
Rot. Bonds5

About N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265105) has the molecular formula C18H15N7O3 and a molecular weight of 377.36 g/mol. Its IUPAC name is N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53265105
Molecular FormulaC18H15N7O3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC NameN-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCOc1ccc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N7O3/c1-24-13-6-4-3-5-12(13)16-17(24)20-18(23-21-16)22-19-10-11-7-8-15(28-2)14(9-11)25(26)27/h3-10H,1-2H3,(H,20,22,23)/b19-10+
InChIKeyJJEZWGDKARFRHV-VXLYETTFSA-N
XLogP2.88
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265171
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265254
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 7237453
N-[(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6845572
4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135489020
5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 45037539
8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265137
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265598
N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265272
5-ethyl-N-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265631
N-[(Z)-(2,2-dimethylchromen-6-yl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 10022906
N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265490

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265105) is N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine is COc1ccc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is JJEZWGDKARFRHV-VXLYETTFSA-N. The full InChI is InChI=1S/C18H15N7O3/c1-24-13-6-4-3-5-12(13)16-17(24)20-18(23-21-16)22-19-10-11-7-8-15(28-2)14(9-11)25(26)27/h3-10H,1-2H3,(H,20,22,23)/b19-10+.
What are the key properties of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 377.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).