3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C13H12ClF3N4S — CID 17457054

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)c1cnc(Sc2nnc3n2CCCCC3)c(Cl)c1
InChIInChI=1S/C13H12ClF3N4S/c14-9-6-8(13(15,16)17)7-18-11(9)22-12-20-19-10-4-2-1-3-5-21(10)12/h6-7H,1-5H2
InChIKeySIWCOBGSVZYWRY-UHFFFAOYSA-N
MW348.78 g/mol
LogP4.22
Rot. Bonds2

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 17457054) has the molecular formula C13H12ClF3N4S and a molecular weight of 348.78 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID17457054
Molecular FormulaC13H12ClF3N4S
Molecular Weight348.78 g/mol
Exact Mass348.04
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)c1cnc(Sc2nnc3n2CCCCC3)c(Cl)c1
InChIInChI=1S/C13H12ClF3N4S/c14-9-6-8(13(15,16)17)7-18-11(9)22-12-20-19-10-4-2-1-3-5-21(10)12/h6-7H,1-5H2
InChIKeySIWCOBGSVZYWRY-UHFFFAOYSA-N
XLogP4.22
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 17457054) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is FC(F)(F)c1cnc(Sc2nnc3n2CCCCC3)c(Cl)c1.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is SIWCOBGSVZYWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4S/c14-9-6-8(13(15,16)17)7-18-11(9)22-12-20-19-10-4-2-1-3-5-21(10)12/h6-7H,1-5H2.
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 348.78 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 17457054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).