7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine

C23H20ClN3O — CID 135463756

IUPAC7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3ccc(C)cc3)=Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H20ClN3O/c1-3-28-19-11-8-16(9-12-19)22-20-14-18(24)10-13-21(20)25-23(27-26-22)17-6-4-15(2)5-7-17/h4-14H,3H2,1-2H3,(H,25,27)
InChIKeyVRSOJPMNORNDQB-UHFFFAOYSA-N
MW389.89 g/mol
LogP5.48
Rot. Bonds4

About 7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine

7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135463756) has the molecular formula C23H20ClN3O and a molecular weight of 389.89 g/mol. Its IUPAC name is 7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135463756
Molecular FormulaC23H20ClN3O
Molecular Weight389.89 g/mol
Exact Mass389.13
IUPAC Name7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3ccc(C)cc3)=Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H20ClN3O/c1-3-28-19-11-8-16(9-12-19)22-20-14-18(24)10-13-21(20)25-23(27-26-22)17-6-4-15(2)5-7-17/h4-14H,3H2,1-2H3,(H,25,27)
InChIKeyVRSOJPMNORNDQB-UHFFFAOYSA-N
XLogP5.48
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.89
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135531913
5-(4-butoxyphenyl)-7-chloro-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
CID 135425551
2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425943
7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425895
7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425596
5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135471001
7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine
CID 135425675
7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
CID 135425560
7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425831
5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425707
7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135471040
2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine
CID 135425541

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine (CID 135463756) is 7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine is CCOc1ccc(C2=NNC(c3ccc(C)cc3)=Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is VRSOJPMNORNDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O/c1-3-28-19-11-8-16(9-12-19)22-20-14-18(24)10-13-21(20)25-23(27-26-22)17-6-4-15(2)5-7-17/h4-14H,3H2,1-2H3,(H,25,27).
What are the key properties of 7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 389.89 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135463756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).