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

C17H21F3N4 — CID 30877176

IUPAC3-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC(C)c1nnc2n1CCN(Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C17H21F3N4/c1-12(2)16-22-21-15-6-7-23(8-9-24(15)16)11-13-4-3-5-14(10-13)17(18,19)20/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyHYLCKMWHFMRFCA-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.48
Rot. Bonds3

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

3-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 30877176) has the molecular formula C17H21F3N4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 3-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID30877176
Molecular FormulaC17H21F3N4
Molecular Weight338.38 g/mol
Exact Mass338.17
IUPAC Name3-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC(C)c1nnc2n1CCN(Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C17H21F3N4/c1-12(2)16-22-21-15-6-7-23(8-9-24(15)16)11-13-4-3-5-14(10-13)17(18,19)20/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyHYLCKMWHFMRFCA-UHFFFAOYSA-N
XLogP3.48
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42367633
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
N-[1-[7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45198895
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
N'-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboximidamide
CID 77038991
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
1-(azetidin-3-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 66202708
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 64857823
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833273
1-[[4-(difluoromethoxy)phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 171701581

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 30877176) is 3-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CC(C)c1nnc2n1CCN(Cc1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 3-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is HYLCKMWHFMRFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4/c1-12(2)16-22-21-15-6-7-23(8-9-24(15)16)11-13-4-3-5-14(10-13)17(18,19)20/h3-5,10,12H,6-9,11H2,1-2H3.
What are the key properties of 3-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 338.38 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-7-[[3-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 30877176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).