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

C23H26N6 — CID 53265403

IUPAC5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCCCCn1c2ccccc2c2nnc(N/N=C/c3ccc(C)cc3)nc21
InChIInChI=1S/C23H26N6/c1-3-4-5-8-15-29-20-10-7-6-9-19(20)21-22(29)25-23(28-26-21)27-24-16-18-13-11-17(2)12-14-18/h6-7,9-14,16H,3-5,8,15H2,1-2H3,(H,25,27,28)/b24-16+
InChIKeyVHDUDIQASWFXDU-LFVJCYFKSA-N
MW386.50 g/mol
LogP5.31
Rot. Bonds8

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

5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265403) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is 5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound Name5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53265403
Molecular FormulaC23H26N6
Molecular Weight386.50 g/mol
Exact Mass386.22
IUPAC Name5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCCCCn1c2ccccc2c2nnc(N/N=C/c3ccc(C)cc3)nc21
InChIInChI=1S/C23H26N6/c1-3-4-5-8-15-29-20-10-7-6-9-19(20)21-22(29)25-23(28-26-21)27-24-16-18-13-11-17(2)12-14-18/h6-7,9-14,16H,3-5,8,15H2,1-2H3,(H,25,27,28)/b24-16+
InChIKeyVHDUDIQASWFXDU-LFVJCYFKSA-N
XLogP5.31
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.31
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

N-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265202
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
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
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-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 5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of 5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265403) is 5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for 5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for 5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine is CCCCCCn1c2ccccc2c2nnc(N/N=C/c3ccc(C)cc3)nc21.
What is the InChIKey of 5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is VHDUDIQASWFXDU-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H26N6/c1-3-4-5-8-15-29-20-10-7-6-9-19(20)21-22(29)25-23(28-26-21)27-24-16-18-13-11-17(2)12-14-18/h6-7,9-14,16H,3-5,8,15H2,1-2H3,(H,25,27,28)/b24-16+.
What are the key properties of 5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 386.50 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).