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

C25H24ClN3O — CID 135531913

IUPAC5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCCCCOc1ccc(C2=NNC(c3ccc(C)cc3)=Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H24ClN3O/c1-3-4-15-30-21-12-9-18(10-13-21)24-22-16-20(26)11-14-23(22)27-25(29-28-24)19-7-5-17(2)6-8-19/h5-14,16H,3-4,15H2,1-2H3,(H,27,29)
InChIKeyYTVWJJWZPOHOCY-UHFFFAOYSA-N
MW417.94 g/mol
LogP6.26
Rot. Bonds6

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

5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135531913) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135531913
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCCCCOc1ccc(C2=NNC(c3ccc(C)cc3)=Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H24ClN3O/c1-3-4-15-30-21-12-9-18(10-13-21)24-22-16-20(26)11-14-23(22)27-25(29-28-24)19-7-5-17(2)6-8-19/h5-14,16H,3-4,15H2,1-2H3,(H,27,29)
InChIKeyYTVWJJWZPOHOCY-UHFFFAOYSA-N
XLogP6.26
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-butoxyphenyl)-7-chloro-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
CID 135425551
7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135463756
7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
CID 135425560
5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425707
7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425596
7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135527519
7-chloro-2,5-bis(4-fluorophenyl)-3H-1,3,4-benzotriazepine
CID 135430033
2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine
CID 135531853
2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425943
7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135471040
7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425895
7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine
CID 135425675

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine (CID 135531913) is 5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine is CCCCOc1ccc(C2=NNC(c3ccc(C)cc3)=Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is YTVWJJWZPOHOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O/c1-3-4-15-30-21-12-9-18(10-13-21)24-22-16-20(26)11-14-23(22)27-25(29-28-24)19-7-5-17(2)6-8-19/h5-14,16H,3-4,15H2,1-2H3,(H,27,29).
What are the key properties of 5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 417.94 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135531913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).