2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine

C18H11ClFN3S — CID 23606654

IUPAC2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
SMILESFc1ccc2c(c1)NC(c1ccc(Cl)cc1)=NC(c1cccs1)=N2
InChIInChI=1S/C18H11ClFN3S/c19-12-5-3-11(4-6-12)17-22-15-10-13(20)7-8-14(15)21-18(23-17)16-2-1-9-24-16/h1-10H,(H,21,22,23)
InChIKeyZISGEWPXDUFTLM-UHFFFAOYSA-N
MW355.83 g/mol
LogP5.49
Rot. Bonds2

About 2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine

2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine (PubChem CID 23606654) has the molecular formula C18H11ClFN3S and a molecular weight of 355.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
PubChem CID23606654
Molecular FormulaC18H11ClFN3S
Molecular Weight355.83 g/mol
Exact Mass355.03
IUPAC Name2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
SMILESFc1ccc2c(c1)NC(c1ccc(Cl)cc1)=NC(c1cccs1)=N2
InChIInChI=1S/C18H11ClFN3S/c19-12-5-3-11(4-6-12)17-22-15-10-13(20)7-8-14(15)21-18(23-17)16-2-1-9-24-16/h1-10H,(H,21,22,23)
InChIKeyZISGEWPXDUFTLM-UHFFFAOYSA-N
XLogP5.49
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.83
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine?
The IUPAC name of 2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine (CID 23606654) is 2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine.
What is the SMILES notation for 2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine?
The canonical SMILES for 2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine is Fc1ccc2c(c1)NC(c1ccc(Cl)cc1)=NC(c1cccs1)=N2.
What is the InChIKey of 2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine?
The InChIKey is ZISGEWPXDUFTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3S/c19-12-5-3-11(4-6-12)17-22-15-10-13(20)7-8-14(15)21-18(23-17)16-2-1-9-24-16/h1-10H,(H,21,22,23).
What are the key properties of 2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine?
2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine has a molecular weight of 355.83 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine is sourced from PubChem (CID 23606654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).