5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

C19H14FN3OS — CID 135430024

IUPAC5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc2c(c1)C(c1ccc(F)cc1)=NNC(c1cccs1)=N2
InChIInChI=1S/C19H14FN3OS/c1-24-14-8-9-16-15(11-14)18(12-4-6-13(20)7-5-12)22-23-19(21-16)17-3-2-10-25-17/h2-11H,1H3,(H,21,23)
InChIKeyCRIRMRUOYTZFRS-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.33
Rot. Bonds3

About 5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135430024) has the molecular formula C19H14FN3OS and a molecular weight of 351.41 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135430024
Molecular FormulaC19H14FN3OS
Molecular Weight351.41 g/mol
Exact Mass351.08
IUPAC Name5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc2c(c1)C(c1ccc(F)cc1)=NNC(c1cccs1)=N2
InChIInChI=1S/C19H14FN3OS/c1-24-14-8-9-16-15(11-14)18(12-4-6-13(20)7-5-12)22-23-19(21-16)17-3-2-10-25-17/h2-11H,1H3,(H,21,23)
InChIKeyCRIRMRUOYTZFRS-UHFFFAOYSA-N
XLogP4.33
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135430024) is 5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is COc1ccc2c(c1)C(c1ccc(F)cc1)=NNC(c1cccs1)=N2.
What is the InChIKey of 5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is CRIRMRUOYTZFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3OS/c1-24-14-8-9-16-15(11-14)18(12-4-6-13(20)7-5-12)22-23-19(21-16)17-3-2-10-25-17/h2-11H,1H3,(H,21,23).
What are the key properties of 5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 351.41 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135430024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).