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

C8H10F3N3 — CID 135031721

IUPAC3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)c1nnc2n1CCCCC2
InChIInChI=1S/C8H10F3N3/c9-8(10,11)7-13-12-6-4-2-1-3-5-14(6)7/h1-5H2
InChIKeyVQMDWTAGSYMPIX-UHFFFAOYSA-N
MW205.18 g/mol
LogP2.02
Rot. Bonds

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

3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 135031721) has the molecular formula C8H10F3N3 and a molecular weight of 205.18 g/mol. Its IUPAC name is 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID135031721
Molecular FormulaC8H10F3N3
Molecular Weight205.18 g/mol
Exact Mass205.08
IUPAC Name3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)c1nnc2n1CCCCC2
InChIInChI=1S/C8H10F3N3/c9-8(10,11)7-13-12-6-4-2-1-3-5-14(6)7/h1-5H2
InChIKeyVQMDWTAGSYMPIX-UHFFFAOYSA-N
XLogP2.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 4364917
(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-acetonitrile
CID 2849424
3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2420710
5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-ylmethanamine
CID 4961908
2-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)ethan-1-amine
CID 16370764
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}propan-1-amine hydrochloride
CID 54595449
3-bromo-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine
CID 83681505
1,2,4-Triazolo[4,5-a]azepane
CID 67390750
9-Methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride
CID 68810983
5,5,9,9-tetrafluoro-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine
CID 117709816
7,7-Difluoro-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine
CID 117709821
5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 117709822

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 135031721) is 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is FC(F)(F)c1nnc2n1CCCCC2.
What is the InChIKey of 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is VQMDWTAGSYMPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3/c9-8(10,11)7-13-12-6-4-2-1-3-5-14(6)7/h1-5H2.
What are the key properties of 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 205.18 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 135031721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).