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

C22H20N4O — CID 135425831

IUPAC7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccc(C)cc1)=N2
InChIInChI=1S/C22H20N4O/c1-3-27-18-10-11-20-19(13-18)21(17-5-4-12-23-14-17)25-26-22(24-20)16-8-6-15(2)7-9-16/h4-14H,3H2,1-2H3,(H,24,26)
InChIKeyPGMITCFMICDEKX-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.22
Rot. Bonds4

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

7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (PubChem CID 135425831) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
PubChem CID135425831
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccc(C)cc1)=N2
InChIInChI=1S/C22H20N4O/c1-3-27-18-10-11-20-19(13-18)21(17-5-4-12-23-14-17)25-26-22(24-20)16-8-6-15(2)7-9-16/h4-14H,3H2,1-2H3,(H,24,26)
InChIKeyPGMITCFMICDEKX-UHFFFAOYSA-N
XLogP4.22
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (CID 135425831) is 7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is CCOc1ccc2c(c1)C(c1cccnc1)=NNC(c1ccc(C)cc1)=N2.
What is the InChIKey of 7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The InChIKey is PGMITCFMICDEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-3-27-18-10-11-20-19(13-18)21(17-5-4-12-23-14-17)25-26-22(24-20)16-8-6-15(2)7-9-16/h4-14H,3H2,1-2H3,(H,24,26).
What are the key properties of 7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine has a molecular weight of 356.43 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2-(4-methylphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).