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

C18H12FN3S — CID 135495000

IUPAC2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESFc1ccc(C2=Nc3ccccc3C(c3cccs3)=NN2)cc1
InChIInChI=1S/C18H12FN3S/c19-13-9-7-12(8-10-13)18-20-15-5-2-1-4-14(15)17(21-22-18)16-6-3-11-23-16/h1-11H,(H,20,22)
InChIKeyGGFJZRSMSMZIHG-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.32
Rot. Bonds2

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

2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135495000) has the molecular formula C18H12FN3S and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135495000
Molecular FormulaC18H12FN3S
Molecular Weight321.38 g/mol
Exact Mass321.07
IUPAC Name2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESFc1ccc(C2=Nc3ccccc3C(c3cccs3)=NN2)cc1
InChIInChI=1S/C18H12FN3S/c19-13-9-7-12(8-10-13)18-20-15-5-2-1-4-14(15)17(21-22-18)16-6-3-11-23-16/h1-11H,(H,20,22)
InChIKeyGGFJZRSMSMZIHG-UHFFFAOYSA-N
XLogP4.32
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135408152
N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline
CID 135399357
4-[2-(4-fluorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
CID 135408264
5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425812
7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135430020
2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135521169
4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine
CID 135502475
5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135463773
6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine
CID 15352669
2-(3,4-dimethoxyphenyl)-7-propan-2-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135427545
2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine
CID 135403299
7-chloro-2,5-bis(4-fluorophenyl)-3H-1,3,4-benzotriazepine
CID 135430033

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135495000) is 2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine is Fc1ccc(C2=Nc3ccccc3C(c3cccs3)=NN2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is GGFJZRSMSMZIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3S/c19-13-9-7-12(8-10-13)18-20-15-5-2-1-4-14(15)17(21-22-18)16-6-3-11-23-16/h1-11H,(H,20,22).
What are the key properties of 2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 321.38 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135495000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).