N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine

C21H22N6O2 — CID 53265305

IUPACN-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCOc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)cc1OC
InChIInChI=1S/C21H22N6O2/c1-4-9-29-17-8-6-14(11-18(17)28-3)12-22-26-21-24-20-19(25-27-21)15-10-13(2)5-7-16(15)23-20/h5-8,10-12H,4,9H2,1-3H3,(H2,23,24,26,27)/b22-12+
InChIKeyRVZJGQKOFMECJA-WSDLNYQXSA-N
MW390.45 g/mol
LogP4.06
Rot. Bonds7

About N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265305) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53265305
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC NameN-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCOc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)cc1OC
InChIInChI=1S/C21H22N6O2/c1-4-9-29-17-8-6-14(11-18(17)28-3)12-22-26-21-24-20-19(25-27-21)15-10-13(2)5-7-16(15)23-20/h5-8,10-12H,4,9H2,1-3H3,(H2,23,24,26,27)/b22-12+
InChIKeyRVZJGQKOFMECJA-WSDLNYQXSA-N
XLogP4.06
TPSA97.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.06
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

2-ethoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135470801
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265253
[2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate
CID 53265708
2-bromo-6-methoxy-4-[[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135478562
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265613
N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265203
N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6841972
N-[(Z)-(4-chlorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410040
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265472
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410929
8-methyl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265698
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 22304514

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265305) is N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine is CCCOc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)cc1OC.
What is the InChIKey of N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is RVZJGQKOFMECJA-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-4-9-29-17-8-6-14(11-18(17)28-3)12-22-26-21-24-20-19(25-27-21)15-10-13(2)5-7-16(15)23-20/h5-8,10-12H,4,9H2,1-3H3,(H2,23,24,26,27)/b22-12+.
What are the key properties of N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 390.45 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).