1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C22H21F3N6 — CID 154148139

IUPAC1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1CCN(c2nnc3n2-c2ccc(C(F)(F)F)cc2C(c2ccccc2)=NC3)CC1
InChIInChI=1S/C22H21F3N6/c1-29-9-11-30(12-10-29)21-28-27-19-14-26-20(15-5-3-2-4-6-15)17-13-16(22(23,24)25)7-8-18(17)31(19)21/h2-8,13H,9-12,14H2,1H3
InChIKeyKMMQCBBUBSDWQW-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.39
Rot. Bonds2

About 1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 154148139) has the molecular formula C22H21F3N6 and a molecular weight of 426.45 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID154148139
Molecular FormulaC22H21F3N6
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1CCN(c2nnc3n2-c2ccc(C(F)(F)F)cc2C(c2ccccc2)=NC3)CC1
InChIInChI=1S/C22H21F3N6/c1-29-9-11-30(12-10-29)21-28-27-19-14-26-20(15-5-3-2-4-6-15)17-13-16(22(23,24)25)7-8-18(17)31(19)21/h2-8,13H,9-12,14H2,1H3
InChIKeyKMMQCBBUBSDWQW-UHFFFAOYSA-N
XLogP3.39
TPSA49.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 154148139) is 1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1CCN(c2nnc3n2-c2ccc(C(F)(F)F)cc2C(c2ccccc2)=NC3)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is KMMQCBBUBSDWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6/c1-29-9-11-30(12-10-29)21-28-27-19-14-26-20(15-5-3-2-4-6-15)17-13-16(22(23,24)25)7-8-18(17)31(19)21/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 426.45 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-6-phenyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 154148139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).