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

C18H16N6 — CID 45037539

IUPAC5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCc1ccc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)cc1
InChIInChI=1S/C18H16N6/c1-12-7-9-13(10-8-12)11-19-22-18-20-17-16(21-23-18)14-5-3-4-6-15(14)24(17)2/h3-11H,1-2H3,(H,20,22,23)/b19-11+
InChIKeyCXVRBGOJRSAMBK-YBFXNURJSA-N
MW316.37 g/mol
LogP3.27
Rot. Bonds3

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

5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 45037539) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound Name5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID45037539
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCc1ccc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)cc1
InChIInChI=1S/C18H16N6/c1-12-7-9-13(10-8-12)11-19-22-18-20-17-16(21-23-18)14-5-3-4-6-15(14)24(17)2/h3-11H,1-2H3,(H,20,22,23)/b19-11+
InChIKeyCXVRBGOJRSAMBK-YBFXNURJSA-N
XLogP3.27
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-methyl-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 7514744
5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265403
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265171
N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163831
2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 45037627
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265254
N-[(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6845572
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-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265105
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 7237453
5-ethyl-N-[(Z)-pyridin-4-ylmethylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412213
4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135580336

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine (CID 45037539) is 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine is Cc1ccc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)cc1.
What is the InChIKey of 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is CXVRBGOJRSAMBK-YBFXNURJSA-N. The full InChI is InChI=1S/C18H16N6/c1-12-7-9-13(10-8-12)11-19-22-18-20-17-16(21-23-18)14-5-3-4-6-15(14)24(17)2/h3-11H,1-2H3,(H,20,22,23)/b19-11+.
What are the key properties of 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 316.37 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 45037539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).