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

C19H18N6O2 — CID 22304514

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCOc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2c(C)cccc23)cc1OC
InChIInChI=1S/C19H18N6O2/c1-11-5-4-6-13-16(11)21-18-17(13)23-25-19(22-18)24-20-10-12-7-8-14(26-2)15(9-12)27-3/h4-10H,1-3H3,(H2,21,22,24,25)/b20-10+
InChIKeyBIHJUMAJPQVXRD-KEBDBYFISA-N
MW362.39 g/mol
LogP3.28
Rot. Bonds5

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

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 22304514) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID22304514
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCOc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2c(C)cccc23)cc1OC
InChIInChI=1S/C19H18N6O2/c1-11-5-4-6-13-16(11)21-18-17(13)23-25-19(22-18)24-20-10-12-7-8-14(26-2)15(9-12)27-3/h4-10H,1-3H3,(H2,21,22,24,25)/b20-10+
InChIKeyBIHJUMAJPQVXRD-KEBDBYFISA-N
XLogP3.28
TPSA97.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(3-methoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6416330
2-bromo-6-methoxy-4-[(Z)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135446616
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6413043
N-[(Z)-benzylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6414497
4-[(Z)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135446615
2-methoxy-6-[(Z)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 136732755
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265253
6-methyl-N-[(6-methyl-2-pyridinyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6842153
4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 135404069
N-[(Z)-1H-indol-3-ylmethylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 135470795
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265305
1,5-dimethyl-4-[[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one
CID 6823675

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 22304514) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine is COc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2c(C)cccc23)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is BIHJUMAJPQVXRD-KEBDBYFISA-N. The full InChI is InChI=1S/C19H18N6O2/c1-11-5-4-6-13-16(11)21-18-17(13)23-25-19(22-18)24-20-10-12-7-8-14(26-2)15(9-12)27-3/h4-10H,1-3H3,(H2,21,22,24,25)/b20-10+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 362.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 22304514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).