7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine

C21H15Cl2N3O — CID 135425596

IUPAC7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C21H15Cl2N3O/c1-27-17-9-4-13(5-10-17)20-18-12-16(23)8-11-19(18)24-21(26-25-20)14-2-6-15(22)7-3-14/h2-12H,1H3,(H,24,26)
InChIKeyXTFJGSKSNSQKNL-UHFFFAOYSA-N
MW396.28 g/mol
LogP5.44
Rot. Bonds3

About 7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine

7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135425596) has the molecular formula C21H15Cl2N3O and a molecular weight of 396.28 g/mol. Its IUPAC name is 7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135425596
Molecular FormulaC21H15Cl2N3O
Molecular Weight396.28 g/mol
Exact Mass395.06
IUPAC Name7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C21H15Cl2N3O/c1-27-17-9-4-13(5-10-17)20-18-12-16(23)8-11-19(18)24-21(26-25-20)14-2-6-15(22)7-3-14/h2-12H,1H3,(H,24,26)
InChIKeyXTFJGSKSNSQKNL-UHFFFAOYSA-N
XLogP5.44
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.44
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-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine (CID 135425596) is 7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine is COc1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is XTFJGSKSNSQKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O/c1-27-17-9-4-13(5-10-17)20-18-12-16(23)8-11-19(18)24-21(26-25-20)14-2-6-15(22)7-3-14/h2-12H,1H3,(H,24,26).
What are the key properties of 7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine?
7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 396.28 g/mol, XLogP of 5.44, 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-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).