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

C18H15ClN6 — CID 19577572

IUPACN-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESC/C(=N\Nc1nnc2c(n1)[nH]c1ccc(C)cc12)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN6/c1-10-3-8-15-14(9-10)16-17(20-15)21-18(25-23-16)24-22-11(2)12-4-6-13(19)7-5-12/h3-9H,1-2H3,(H2,20,21,24,25)/b22-11+
InChIKeyJAXBWOBFLAHJFJ-SSDVNMTOSA-N
MW350.81 g/mol
LogP4.30
Rot. Bonds3

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

N-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 19577572) has the molecular formula C18H15ClN6 and a molecular weight of 350.81 g/mol. Its IUPAC name is N-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID19577572
Molecular FormulaC18H15ClN6
Molecular Weight350.81 g/mol
Exact Mass350.10
IUPAC NameN-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESC/C(=N\Nc1nnc2c(n1)[nH]c1ccc(C)cc12)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN6/c1-10-3-8-15-14(9-10)16-17(20-15)21-18(25-23-16)24-22-11(2)12-4-6-13(19)7-5-12/h3-9H,1-2H3,(H2,20,21,24,25)/b22-11+
InChIKeyJAXBWOBFLAHJFJ-SSDVNMTOSA-N
XLogP4.30
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 54.30
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 19577572) is N-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine is C/C(=N\Nc1nnc2c(n1)[nH]c1ccc(C)cc12)c1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is JAXBWOBFLAHJFJ-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H15ClN6/c1-10-3-8-15-14(9-10)16-17(20-15)21-18(25-23-16)24-22-11(2)12-4-6-13(19)7-5-12/h3-9H,1-2H3,(H2,20,21,24,25)/b22-11+.
What are the key properties of N-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 350.81 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-chlorophenyl)ethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 19577572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).