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

C18H11F3N4OS — CID 135509280

IUPAC5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine
SMILESFC(F)(F)Oc1ccc2c(c1)C(c1ccncc1)=NNC(c1cccs1)=N2
InChIInChI=1S/C18H11F3N4OS/c19-18(20,21)26-12-3-4-14-13(10-12)16(11-5-7-22-8-6-11)24-25-17(23-14)15-2-1-9-27-15/h1-10H,(H,23,25)
InChIKeyAKCUIHXKNIBDLE-UHFFFAOYSA-N
MW388.37 g/mol
LogP4.48
Rot. Bonds3

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

5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine (PubChem CID 135509280) has the molecular formula C18H11F3N4OS and a molecular weight of 388.37 g/mol. Its IUPAC name is 5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine
PubChem CID135509280
Molecular FormulaC18H11F3N4OS
Molecular Weight388.37 g/mol
Exact Mass388.06
IUPAC Name5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine
SMILESFC(F)(F)Oc1ccc2c(c1)C(c1ccncc1)=NNC(c1cccs1)=N2
InChIInChI=1S/C18H11F3N4OS/c19-18(20,21)26-12-3-4-14-13(10-12)16(11-5-7-22-8-6-11)24-25-17(23-14)15-2-1-9-27-15/h1-10H,(H,23,25)
InChIKeyAKCUIHXKNIBDLE-UHFFFAOYSA-N
XLogP4.48
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_76_A(1)', 'substructure': 'N/A'}

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Related Compounds

7-ethoxy-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135416506
5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135463773
5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135403301
7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135430020
7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425895
2-(3,5-dimethoxyphenyl)-5-pyridin-3-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine
CID 135509283
5-pyridin-3-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425812
5-(3,4-diethoxyphenyl)-7-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425693
N,N-dimethyl-4-(2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)aniline
CID 135399357
7-bromo-2-phenyl-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135426028
7-methyl-2-phenyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135408152
2-[3-(trifluoromethoxy)phenyl]thiophene
CID 69382382

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine (CID 135509280) is 5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine is FC(F)(F)Oc1ccc2c(c1)C(c1ccncc1)=NNC(c1cccs1)=N2.
What is the InChIKey of 5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine?
The InChIKey is AKCUIHXKNIBDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4OS/c19-18(20,21)26-12-3-4-14-13(10-12)16(11-5-7-22-8-6-11)24-25-17(23-14)15-2-1-9-27-15/h1-10H,(H,23,25).
What are the key properties of 5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine?
5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine has a molecular weight of 388.37 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135509280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).