5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine

C22H20N4O — CID 135471001

IUPAC5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3cccnc3)=Nc3ccc(C)cc32)cc1
InChIInChI=1S/C22H20N4O/c1-3-27-18-9-7-16(8-10-18)21-19-13-15(2)6-11-20(19)24-22(26-25-21)17-5-4-12-23-14-17/h4-14H,3H2,1-2H3,(H,24,26)
InChIKeyLVOAOLORDRUQAQ-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.22
Rot. Bonds4

About 5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine

5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine (PubChem CID 135471001) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
PubChem CID135471001
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3cccnc3)=Nc3ccc(C)cc32)cc1
InChIInChI=1S/C22H20N4O/c1-3-27-18-9-7-16(8-10-18)21-19-13-15(2)6-11-20(19)24-22(26-25-21)17-5-4-12-23-14-17/h4-14H,3H2,1-2H3,(H,24,26)
InChIKeyLVOAOLORDRUQAQ-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 5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine (CID 135471001) is 5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine is CCOc1ccc(C2=NNC(c3cccnc3)=Nc3ccc(C)cc32)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The InChIKey is LVOAOLORDRUQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-3-27-18-9-7-16(8-10-18)21-19-13-15(2)6-11-20(19)24-22(26-25-21)17-5-4-12-23-14-17/h4-14H,3H2,1-2H3,(H,24,26).
What are the key properties of 5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine?
5-(4-ethoxyphenyl)-7-methyl-2-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 5-(4-ethoxyphenyl)-7-methyl-2-pyridin-3-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135471001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).