N-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine

C18H16N6 — CID 6754175

IUPACN-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCC(Cc1ccccc1)=NNc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C18H16N6/c1-12(11-13-7-3-2-4-8-13)21-23-18-20-17-16(22-24-18)14-9-5-6-10-15(14)19-17/h2-10H,11H2,1H3,(H2,19,20,23,24)
InChIKeyCKFGTDGAUPYZGH-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.54
Rot. Bonds4

About N-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine

N-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 6754175) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is N-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID6754175
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC NameN-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCC(Cc1ccccc1)=NNc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C18H16N6/c1-12(11-13-7-3-2-4-8-13)21-23-18-20-17-16(22-24-18)14-9-5-6-10-15(14)19-17/h2-10H,11H2,1H3,(H2,19,20,23,24)
InChIKeyCKFGTDGAUPYZGH-UHFFFAOYSA-N
XLogP3.54
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.54
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-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 6754175) is N-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine is CC(Cc1ccccc1)=NNc1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of N-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is CKFGTDGAUPYZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6/c1-12(11-13-7-3-2-4-8-13)21-23-18-20-17-16(22-24-18)14-9-5-6-10-15(14)19-17/h2-10H,11H2,1H3,(H2,19,20,23,24).
What are the key properties of N-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 316.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 6754175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).