N-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

C27H20N6O — CID 6802974

IUPACN-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESC(=NNc1nnc2c(n1)[nH]c1ccccc12)c1cccc(OCc2cccc3ccccc23)c1
InChIInChI=1S/C27H20N6O/c1-2-12-22-19(8-1)9-6-10-20(22)17-34-21-11-5-7-18(15-21)16-28-32-27-30-26-25(31-33-27)23-13-3-4-14-24(23)29-26/h1-16H,17H2,(H2,29,30,32,33)
InChIKeyAZLIAMRHSPOJPD-UHFFFAOYSA-N
MW444.50 g/mol
LogP5.68
Rot. Bonds6

About N-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

N-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 6802974) has the molecular formula C27H20N6O and a molecular weight of 444.50 g/mol. Its IUPAC name is N-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID6802974
Molecular FormulaC27H20N6O
Molecular Weight444.50 g/mol
Exact Mass444.17
IUPAC NameN-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESC(=NNc1nnc2c(n1)[nH]c1ccccc12)c1cccc(OCc2cccc3ccccc23)c1
InChIInChI=1S/C27H20N6O/c1-2-12-22-19(8-1)9-6-10-20(22)17-34-21-11-5-7-18(15-21)16-28-32-27-30-26-25(31-33-27)23-13-3-4-14-24(23)29-26/h1-16H,17H2,(H2,29,30,32,33)
InChIKeyAZLIAMRHSPOJPD-UHFFFAOYSA-N
XLogP5.68
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.68
H-Bond Donors ≤ 52
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

8-methyl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265698
N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6791794
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265253
N-[(Z)-(4-ethylphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410874
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412858
N-[(Z)-[(2Z)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)ethylidene]amino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6415570
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6409984
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)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol
CID 135904998
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 146109586
4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate
CID 7290221
N-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6754175

Frequently Asked Questions

What is the IUPAC name of N-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 6802974) is N-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is C(=NNc1nnc2c(n1)[nH]c1ccccc12)c1cccc(OCc2cccc3ccccc23)c1.
What is the InChIKey of N-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is AZLIAMRHSPOJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O/c1-2-12-22-19(8-1)9-6-10-20(22)17-34-21-11-5-7-18(15-21)16-28-32-27-30-26-25(31-33-27)23-13-3-4-14-24(23)29-26/h1-16H,17H2,(H2,29,30,32,33).
What are the key properties of N-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 444.50 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 6802974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).