2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine

C19H14ClN3O — CID 135424995

IUPAC2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccccc32)o1
InChIInChI=1S/C19H14ClN3O/c1-12-6-11-17(24-12)18-15-4-2-3-5-16(15)21-19(23-22-18)13-7-9-14(20)10-8-13/h2-11H,1H3,(H,21,23)
InChIKeyNSONTBHSAVLNNR-UHFFFAOYSA-N
MW335.79 g/mol
LogP4.68
Rot. Bonds2

About 2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine

2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine (PubChem CID 135424995) has the molecular formula C19H14ClN3O and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
PubChem CID135424995
Molecular FormulaC19H14ClN3O
Molecular Weight335.79 g/mol
Exact Mass335.08
IUPAC Name2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccccc32)o1
InChIInChI=1S/C19H14ClN3O/c1-12-6-11-17(24-12)18-15-4-2-3-5-16(15)21-19(23-22-18)13-7-9-14(20)10-8-13/h2-11H,1H3,(H,21,23)
InChIKeyNSONTBHSAVLNNR-UHFFFAOYSA-N
XLogP4.68
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine (CID 135424995) is 2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine is Cc1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccccc32)o1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The InChIKey is NSONTBHSAVLNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O/c1-12-6-11-17(24-12)18-15-4-2-3-5-16(15)21-19(23-22-18)13-7-9-14(20)10-8-13/h2-11H,1H3,(H,21,23).
What are the key properties of 2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine has a molecular weight of 335.79 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135424995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).