2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine

C20H18N4O — CID 2998492

IUPAC2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine
SMILES[H]/N=c1\oc2ccc3ccccc3c2cc1-c1nnc2n1CCCCC2
InChIInChI=1S/C20H18N4O/c21-19-16(20-23-22-18-8-2-1-5-11-24(18)20)12-15-14-7-4-3-6-13(14)9-10-17(15)25-19/h3-4,6-7,9-10,12,21H,1-2,5,8,11H2/b21-19-
InChIKeyZGUXBAHYOPFLBK-VZCXRCSSSA-N
MW330.39 g/mol
LogP4.05
Rot. Bonds1

About 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine

2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine (PubChem CID 2998492) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine.

Molecular Properties

Compound Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine
PubChem CID2998492
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine
SMILES[H]/N=c1\oc2ccc3ccccc3c2cc1-c1nnc2n1CCCCC2
InChIInChI=1S/C20H18N4O/c21-19-16(20-23-22-18-8-2-1-5-11-24(18)20)12-15-14-7-4-3-6-13(14)9-10-17(15)25-19/h3-4,6-7,9-10,12,21H,1-2,5,8,11H2/b21-19-
InChIKeyZGUXBAHYOPFLBK-VZCXRCSSSA-N
XLogP4.05
TPSA67.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine?
The IUPAC name of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine (CID 2998492) is 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine.
What is the SMILES notation for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine?
The canonical SMILES for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine is [H]/N=c1\oc2ccc3ccccc3c2cc1-c1nnc2n1CCCCC2.
What is the InChIKey of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine?
The InChIKey is ZGUXBAHYOPFLBK-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H18N4O/c21-19-16(20-23-22-18-8-2-1-5-11-24(18)20)12-15-14-7-4-3-6-13(14)9-10-17(15)25-19/h3-4,6-7,9-10,12,21H,1-2,5,8,11H2/b21-19-.
What are the key properties of 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine?
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine has a molecular weight of 330.39 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[f]chromen-3-imine is sourced from PubChem (CID 2998492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).