5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

C20H16FN3OS — CID 135463773

IUPAC5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(F)cc32)cc1
InChIInChI=1S/C20H16FN3OS/c1-2-25-15-8-5-13(6-9-15)19-16-12-14(21)7-10-17(16)22-20(24-23-19)18-4-3-11-26-18/h3-12H,2H2,1H3,(H,22,24)
InChIKeyNZTXICZWQIGRTQ-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.72
Rot. Bonds4

About 5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135463773) has the molecular formula C20H16FN3OS and a molecular weight of 365.43 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135463773
Molecular FormulaC20H16FN3OS
Molecular Weight365.43 g/mol
Exact Mass365.10
IUPAC Name5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(F)cc32)cc1
InChIInChI=1S/C20H16FN3OS/c1-2-25-15-8-5-13(6-9-15)19-16-12-14(21)7-10-17(16)22-20(24-23-19)18-4-3-11-26-18/h3-12H,2H2,1H3,(H,22,24)
InChIKeyNZTXICZWQIGRTQ-UHFFFAOYSA-N
XLogP4.72
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.72
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-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135463773) is 5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is CCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(F)cc32)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is NZTXICZWQIGRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS/c1-2-25-15-8-5-13(6-9-15)19-16-12-14(21)7-10-17(16)22-20(24-23-19)18-4-3-11-26-18/h3-12H,2H2,1H3,(H,22,24).
What are the key properties of 5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 365.43 g/mol, XLogP of 4.72, 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-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135463773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).