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

C17H13FN6 — CID 53265203

IUPACN-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCc1ccc2[nH]c3nc(N/N=C/c4ccc(F)cc4)nnc3c2c1
InChIInChI=1S/C17H13FN6/c1-10-2-7-14-13(8-10)15-16(20-14)21-17(24-22-15)23-19-9-11-3-5-12(18)6-4-11/h2-9H,1H3,(H2,20,21,23,24)/b19-9+
InChIKeyGQRDQZSZGQPKRG-DJKKODMXSA-N
MW320.33 g/mol
LogP3.40
Rot. Bonds3

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

N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265203) has the molecular formula C17H13FN6 and a molecular weight of 320.33 g/mol. Its IUPAC name is N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53265203
Molecular FormulaC17H13FN6
Molecular Weight320.33 g/mol
Exact Mass320.12
IUPAC NameN-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCc1ccc2[nH]c3nc(N/N=C/c4ccc(F)cc4)nnc3c2c1
InChIInChI=1S/C17H13FN6/c1-10-2-7-14-13(8-10)15-16(20-14)21-17(24-22-15)23-19-9-11-3-5-12(18)6-4-11/h2-9H,1H3,(H2,20,21,23,24)/b19-9+
InChIKeyGQRDQZSZGQPKRG-DJKKODMXSA-N
XLogP3.40
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine with MolForge

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Related Compounds

N-[(Z)-(4-chlorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410040
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410929
N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6841972
2,6-dibromo-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135504322
2-ethoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135470801
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265305
N-[(E)-1H-indol-3-ylmethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 135458959
2-bromo-6-methoxy-4-[[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135478562
4-[(E)-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135411491
8-methyl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265698
N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410097
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265613

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265203) is N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine is Cc1ccc2[nH]c3nc(N/N=C/c4ccc(F)cc4)nnc3c2c1.
What is the InChIKey of N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is GQRDQZSZGQPKRG-DJKKODMXSA-N. The full InChI is InChI=1S/C17H13FN6/c1-10-2-7-14-13(8-10)15-16(20-14)21-17(24-22-15)23-19-9-11-3-5-12(18)6-4-11/h2-9H,1H3,(H2,20,21,23,24)/b19-9+.
What are the key properties of N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 320.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).