4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C22H22F3N7 — CID 21492802

IUPAC4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCC1N=C(c2ccccn2)c2cc(C(F)(F)F)ccc2-n2c1nnc2N1CCNCC1
InChIInChI=1S/C22H22F3N7/c1-2-16-20-29-30-21(31-11-9-26-10-12-31)32(20)18-7-6-14(22(23,24)25)13-15(18)19(28-16)17-5-3-4-8-27-17/h3-8,13,16,26H,2,9-12H2,1H3
InChIKeyHLBPZSFBFGKIMF-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.39
Rot. Bonds3

About 4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 21492802) has the molecular formula C22H22F3N7 and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID21492802
Molecular FormulaC22H22F3N7
Molecular Weight441.46 g/mol
Exact Mass441.19
IUPAC Name4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCC1N=C(c2ccccn2)c2cc(C(F)(F)F)ccc2-n2c1nnc2N1CCNCC1
InChIInChI=1S/C22H22F3N7/c1-2-16-20-29-30-21(31-11-9-26-10-12-31)32(20)18-7-6-14(22(23,24)25)13-15(18)19(28-16)17-5-3-4-8-27-17/h3-8,13,16,26H,2,9-12H2,1H3
InChIKeyHLBPZSFBFGKIMF-UHFFFAOYSA-N
XLogP3.39
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-chloro-4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21492787
3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid
CID 178070384
1-[2-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 4040392
1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 154148139
8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21492833
1-[2-chloro-5-(trifluoromethyl)phenyl]piperazine
CID 3830901
N-methyl-N-[[6-phenyl-4-propyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-yn-1-amine
CID 21450937
3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid
CID 135305437
1-[2,4-bis(trifluoromethyl)phenyl]piperazine
CID 86600709
8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 54351926
5-pyridin-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 163837079
1-[2,5-bis(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 130454922

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 21492802) is 4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CCC1N=C(c2ccccn2)c2cc(C(F)(F)F)ccc2-n2c1nnc2N1CCNCC1.
What is the InChIKey of 4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is HLBPZSFBFGKIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7/c1-2-16-20-29-30-21(31-11-9-26-10-12-31)32(20)18-7-6-14(22(23,24)25)13-15(18)19(28-16)17-5-3-4-8-27-17/h3-8,13,16,26H,2,9-12H2,1H3.
What are the key properties of 4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 441.46 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-piperazin-1-yl-6-pyridin-2-yl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 21492802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).