7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine

C21H18ClN3O — CID 135461500

IUPAC7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
SMILESCCc1ccc(C2=Nc3ccc(Cl)cc3C(c3ccc(C)o3)=NN2)cc1
InChIInChI=1S/C21H18ClN3O/c1-3-14-5-7-15(8-6-14)21-23-18-10-9-16(22)12-17(18)20(24-25-21)19-11-4-13(2)26-19/h4-12H,3H2,1-2H3,(H,23,25)
InChIKeyUJFNFWWWYADEDN-UHFFFAOYSA-N
MW363.85 g/mol
LogP5.24
Rot. Bonds3

About 7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine

7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine (PubChem CID 135461500) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
PubChem CID135461500
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
SMILESCCc1ccc(C2=Nc3ccc(Cl)cc3C(c3ccc(C)o3)=NN2)cc1
InChIInChI=1S/C21H18ClN3O/c1-3-14-5-7-15(8-6-14)21-23-18-10-9-16(22)12-17(18)20(24-25-21)19-11-4-13(2)26-19/h4-12H,3H2,1-2H3,(H,23,25)
InChIKeyUJFNFWWWYADEDN-UHFFFAOYSA-N
XLogP5.24
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.85
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine (CID 135461500) is 7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine is CCc1ccc(C2=Nc3ccc(Cl)cc3C(c3ccc(C)o3)=NN2)cc1.
What is the InChIKey of 7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The InChIKey is UJFNFWWWYADEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-3-14-5-7-15(8-6-14)21-23-18-10-9-16(22)12-17(18)20(24-25-21)19-11-4-13(2)26-19/h4-12H,3H2,1-2H3,(H,23,25).
What are the key properties of 7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine has a molecular weight of 363.85 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(4-ethylphenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135461500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).