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

C8H11F3N4 — CID 68810984

IUPAC9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine
SMILESCN1CCCCn2c1nnc2C(F)(F)F
InChIInChI=1S/C8H11F3N4/c1-14-4-2-3-5-15-6(8(9,10)11)12-13-7(14)15/h2-5H2,1H3
InChIKeyVVFQWEZNDYXZMP-UHFFFAOYSA-N
MW220.20 g/mol
LogP1.53
Rot. Bonds

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

9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine (PubChem CID 68810984) has the molecular formula C8H11F3N4 and a molecular weight of 220.20 g/mol. Its IUPAC name is 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine.

Molecular Properties

Compound Name9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine
PubChem CID68810984
Molecular FormulaC8H11F3N4
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Name9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine
SMILESCN1CCCCn2c1nnc2C(F)(F)F
InChIInChI=1S/C8H11F3N4/c1-14-4-2-3-5-15-6(8(9,10)11)12-13-7(14)15/h2-5H2,1H3
InChIKeyVVFQWEZNDYXZMP-UHFFFAOYSA-N
XLogP1.53
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine with MolForge

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Related Compounds

3-Methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 4364917
3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 135031721
9-Methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride
CID 68810983
5-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 68820522
(5R)-5-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 68820523
3-(Trifluoromethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a][1,3]diazepine
CID 135465828
8-Methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine
CID 144071996
6,6-Dimethyl-3-(trifluoromethyl)-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 144812814
4-Butyl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811637
1-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472083
2-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472535
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472676

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine?
The IUPAC name of 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine (CID 68810984) is 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine.
What is the SMILES notation for 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine?
The canonical SMILES for 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine is CN1CCCCn2c1nnc2C(F)(F)F.
What is the InChIKey of 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine?
The InChIKey is VVFQWEZNDYXZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4/c1-14-4-2-3-5-15-6(8(9,10)11)12-13-7(14)15/h2-5H2,1H3.
What are the key properties of 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine?
9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine has a molecular weight of 220.20 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine is sourced from PubChem (CID 68810984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).