5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine

C20H14F3N3O2S — CID 135427547

IUPAC5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC(F)(F)F)cc32)cc1
InChIInChI=1S/C20H14F3N3O2S/c1-27-13-6-4-12(5-7-13)18-15-11-14(28-20(21,22)23)8-9-16(15)24-19(26-25-18)17-3-2-10-29-17/h2-11H,1H3,(H,24,26)
InChIKeyISNMWACCIYZKNE-UHFFFAOYSA-N
MW417.41 g/mol
LogP5.09
Rot. Bonds4

About 5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine

5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine (PubChem CID 135427547) has the molecular formula C20H14F3N3O2S and a molecular weight of 417.41 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine
PubChem CID135427547
Molecular FormulaC20H14F3N3O2S
Molecular Weight417.41 g/mol
Exact Mass417.08
IUPAC Name5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC(F)(F)F)cc32)cc1
InChIInChI=1S/C20H14F3N3O2S/c1-27-13-6-4-12(5-7-13)18-15-11-14(28-20(21,22)23)8-9-16(15)24-19(26-25-18)17-3-2-10-29-17/h2-11H,1H3,(H,24,26)
InChIKeyISNMWACCIYZKNE-UHFFFAOYSA-N
XLogP5.09
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine (CID 135427547) is 5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine is COc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC(F)(F)F)cc32)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine?
The InChIKey is ISNMWACCIYZKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S/c1-27-13-6-4-12(5-7-13)18-15-11-14(28-20(21,22)23)8-9-16(15)24-19(26-25-18)17-3-2-10-29-17/h2-11H,1H3,(H,24,26).
What are the key properties of 5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine?
5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine has a molecular weight of 417.41 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135427547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).