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

C22H23FN6 — CID 53265202

IUPACN-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCCCCn1c2ccccc2c2nnc(N/N=C/c3ccc(F)cc3)nc21
InChIInChI=1S/C22H23FN6/c1-2-3-4-7-14-29-19-9-6-5-8-18(19)20-21(29)25-22(28-26-20)27-24-15-16-10-12-17(23)13-11-16/h5-6,8-13,15H,2-4,7,14H2,1H3,(H,25,27,28)/b24-15+
InChIKeyOZMRGVQGLHPOBN-BUVRLJJBSA-N
MW390.47 g/mol
LogP5.14
Rot. Bonds8

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

N-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265202) has the molecular formula C22H23FN6 and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53265202
Molecular FormulaC22H23FN6
Molecular Weight390.47 g/mol
Exact Mass390.20
IUPAC NameN-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCCCCn1c2ccccc2c2nnc(N/N=C/c3ccc(F)cc3)nc21
InChIInChI=1S/C22H23FN6/c1-2-3-4-7-14-29-19-9-6-5-8-18(19)20-21(29)25-22(28-26-20)27-24-15-16-10-12-17(23)13-11-16/h5-6,8-13,15H,2-4,7,14H2,1H3,(H,25,27,28)/b24-15+
InChIKeyOZMRGVQGLHPOBN-BUVRLJJBSA-N
XLogP5.14
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265403
5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265353
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265649
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265109
N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265272
5-ethyl-N-[(Z)-pyridin-4-ylmethylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412213
N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265186
N-[(E)-(2-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265145
5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 45037539
5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163857
5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6832373
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265463

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265202) is N-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCCCCCn1c2ccccc2c2nnc(N/N=C/c3ccc(F)cc3)nc21.
What is the InChIKey of N-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is OZMRGVQGLHPOBN-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H23FN6/c1-2-3-4-7-14-29-19-9-6-5-8-18(19)20-21(29)25-22(28-26-20)27-24-15-16-10-12-17(23)13-11-16/h5-6,8-13,15H,2-4,7,14H2,1H3,(H,25,27,28)/b24-15+.
What are the key properties of N-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 390.47 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).