5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine

C23H17IN6 — CID 6808398

IUPAC5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESIc1cccc(C=NNc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c1
InChIInChI=1S/C23H17IN6/c24-18-10-6-9-17(13-18)14-25-28-23-26-22-21(27-29-23)19-11-4-5-12-20(19)30(22)15-16-7-2-1-3-8-16/h1-14H,15H2,(H,26,28,29)
InChIKeyLGOYCLAYZZUUFG-UHFFFAOYSA-N
MW504.34 g/mol
LogP5.08
Rot. Bonds5

About 5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine

5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 6808398) has the molecular formula C23H17IN6 and a molecular weight of 504.34 g/mol. Its IUPAC name is 5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound Name5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID6808398
Molecular FormulaC23H17IN6
Molecular Weight504.34 g/mol
Exact Mass504.06
IUPAC Name5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESIc1cccc(C=NNc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c1
InChIInChI=1S/C23H17IN6/c24-18-10-6-9-17(13-18)14-25-28-23-26-22-21(27-29-23)19-11-4-5-12-20(19)30(22)15-16-7-2-1-3-8-16/h1-14H,15H2,(H,26,28,29)
InChIKeyLGOYCLAYZZUUFG-UHFFFAOYSA-N
XLogP5.08
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.34
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6832373
2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135514325
N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265186
2-[(Z)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol
CID 135801737
2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol
CID 135494116
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265109
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265763
5-ethyl-N-[(Z)-pyridin-4-ylmethylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412213
5-ethyl-N-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265631
N-[(E)-(2-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265145
5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265403
5-ethyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265660

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of 5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine (CID 6808398) is 5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for 5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for 5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine is Ic1cccc(C=NNc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c1.
What is the InChIKey of 5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is LGOYCLAYZZUUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17IN6/c24-18-10-6-9-17(13-18)14-25-28-23-26-22-21(27-29-23)19-11-4-5-12-20(19)30(22)15-16-7-2-1-3-8-16/h1-14H,15H2,(H,26,28,29).
What are the key properties of 5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 504.34 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 6808398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).