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

C19H17ClN6 — CID 53265186

IUPACN-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCn1c2ccccc2c2nnc(N/N=C/c3cccc(Cl)c3)nc21
InChIInChI=1S/C19H17ClN6/c1-2-10-26-16-9-4-3-8-15(16)17-18(26)22-19(25-23-17)24-21-12-13-6-5-7-14(20)11-13/h3-9,11-12H,2,10H2,1H3,(H,22,24,25)/b21-12+
InChIKeyWGZOYONDWWXGRE-CIAFOILYSA-N
MW364.84 g/mol
LogP4.49
Rot. Bonds5

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

N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265186) has the molecular formula C19H17ClN6 and a molecular weight of 364.84 g/mol. Its IUPAC name is N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53265186
Molecular FormulaC19H17ClN6
Molecular Weight364.84 g/mol
Exact Mass364.12
IUPAC NameN-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCn1c2ccccc2c2nnc(N/N=C/c3cccc(Cl)c3)nc21
InChIInChI=1S/C19H17ClN6/c1-2-10-26-16-9-4-3-8-15(16)17-18(26)22-19(25-23-17)24-21-12-13-6-5-7-14(20)11-13/h3-9,11-12H,2,10H2,1H3,(H,22,24,25)/b21-12+
InChIKeyWGZOYONDWWXGRE-CIAFOILYSA-N
XLogP4.49
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265186) is N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCCn1c2ccccc2c2nnc(N/N=C/c3cccc(Cl)c3)nc21.
What is the InChIKey of N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is WGZOYONDWWXGRE-CIAFOILYSA-N. The full InChI is InChI=1S/C19H17ClN6/c1-2-10-26-16-9-4-3-8-15(16)17-18(26)22-19(25-23-17)24-21-12-13-6-5-7-14(20)11-13/h3-9,11-12H,2,10H2,1H3,(H,22,24,25)/b21-12+.
What are the key properties of N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 364.84 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).