N-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine

C21H22N6O — CID 6808001

IUPACN-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCOc1ccc(C(C)=NNc2nnc3c4ccccc4n(CC)c3n2)cc1
InChIInChI=1S/C21H22N6O/c1-4-27-18-9-7-6-8-17(18)19-20(27)22-21(26-24-19)25-23-14(3)15-10-12-16(13-11-15)28-5-2/h6-13H,4-5H2,1-3H3,(H,22,25,26)
InChIKeyIGJBWMQDCRGUMB-UHFFFAOYSA-N
MW374.45 g/mol
LogP4.23
Rot. Bonds6

About N-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine

N-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 6808001) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID6808001
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC NameN-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCOc1ccc(C(C)=NNc2nnc3c4ccccc4n(CC)c3n2)cc1
InChIInChI=1S/C21H22N6O/c1-4-27-18-9-7-6-8-17(18)19-20(27)22-21(26-24-19)25-23-14(3)15-10-12-16(13-11-15)28-5-2/h6-13H,4-5H2,1-3H3,(H,22,25,26)
InChIKeyIGJBWMQDCRGUMB-UHFFFAOYSA-N
XLogP4.23
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
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

4-ethoxy-N-(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)benzamide
CID 6416813
N-[(E)-1-(4-ethoxyphenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 7398475
5-ethyl-N-[(Z)-pyridin-4-ylmethylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412213
5-ethyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265660
3-carbazol-9-yl-N-[1-(4-ethoxyphenyl)ethylideneamino]propanamide
CID 4304112
(2R,3R,4R,5S,6E)-6-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]hexane-1,2,3,4,5-pentol
CID 10596541
5-ethyl-N-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265631
5-methyl-N-[(Z)-1-(5-methylfuran-2-yl)ethylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412700
N-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53268905
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265243
N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265483
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7257510

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 6808001) is N-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCOc1ccc(C(C)=NNc2nnc3c4ccccc4n(CC)c3n2)cc1.
What is the InChIKey of N-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is IGJBWMQDCRGUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-4-27-18-9-7-6-8-17(18)19-20(27)22-21(26-24-19)25-23-14(3)15-10-12-16(13-11-15)28-5-2/h6-13H,4-5H2,1-3H3,(H,22,25,26).
What are the key properties of N-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 374.45 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxyphenyl)ethylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 6808001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).