7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine

C24H24N4O2 — CID 135471040

IUPAC7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
SMILESCCCOc1ccc(C2=NNC(c3ccncc3)=Nc3ccc(OCC)cc32)cc1
InChIInChI=1S/C24H24N4O2/c1-3-15-30-19-7-5-17(6-8-19)23-21-16-20(29-4-2)9-10-22(21)26-24(28-27-23)18-11-13-25-14-12-18/h5-14,16H,3-4,15H2,1-2H3,(H,26,28)
InChIKeyALYIJVNWABHBPM-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.70
Rot. Bonds7

About 7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine

7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine (PubChem CID 135471040) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
PubChem CID135471040
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
SMILESCCCOc1ccc(C2=NNC(c3ccncc3)=Nc3ccc(OCC)cc32)cc1
InChIInChI=1S/C24H24N4O2/c1-3-15-30-19-7-5-17(6-8-19)23-21-16-20(29-4-2)9-10-22(21)26-24(28-27-23)18-11-13-25-14-12-18/h5-14,16H,3-4,15H2,1-2H3,(H,26,28)
InChIKeyALYIJVNWABHBPM-UHFFFAOYSA-N
XLogP4.70
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135515843
2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine
CID 135425541
7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135527519
7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135478189
2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425943
7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425831
7-ethoxy-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135416506
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135471038
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
5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135531913
5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425707

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine (CID 135471040) is 7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine is CCCOc1ccc(C2=NNC(c3ccncc3)=Nc3ccc(OCC)cc32)cc1.
What is the InChIKey of 7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The InChIKey is ALYIJVNWABHBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-3-15-30-19-7-5-17(6-8-19)23-21-16-20(29-4-2)9-10-22(21)26-24(28-27-23)18-11-13-25-14-12-18/h5-14,16H,3-4,15H2,1-2H3,(H,26,28).
What are the key properties of 7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine?
7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine has a molecular weight of 400.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135471040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).