[8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol

C18H12ClF3N4O — CID 57139825

IUPAC[8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
SMILESOCc1nnc2n1-c1ccc(Cl)cc1C(c1ccc(C(F)(F)F)cc1)=NC2
InChIInChI=1S/C18H12ClF3N4O/c19-12-5-6-14-13(7-12)17(10-1-3-11(4-2-10)18(20,21)22)23-8-15-24-25-16(9-27)26(14)15/h1-7,27H,8-9H2
InChIKeyHFBWZJVNBHFHAI-UHFFFAOYSA-N
MW392.77 g/mol
LogP3.78
Rot. Bonds2

About [8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol

[8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol (PubChem CID 57139825) has the molecular formula C18H12ClF3N4O and a molecular weight of 392.77 g/mol. Its IUPAC name is [8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol.

Molecular Properties

Compound Name[8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
PubChem CID57139825
Molecular FormulaC18H12ClF3N4O
Molecular Weight392.77 g/mol
Exact Mass392.07
IUPAC Name[8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
SMILESOCc1nnc2n1-c1ccc(Cl)cc1C(c1ccc(C(F)(F)F)cc1)=NC2
InChIInChI=1S/C18H12ClF3N4O/c19-12-5-6-14-13(7-12)17(10-1-3-11(4-2-10)18(20,21)22)23-8-15-24-25-16(9-27)26(14)15/h1-7,27H,8-9H2
InChIKeyHFBWZJVNBHFHAI-UHFFFAOYSA-N
XLogP3.78
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.77
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Alprazolam
CID 2118
Triazolam
CID 5556
Estazolam
CID 3261
Adinazolam
CID 37632
alpha-Hydroxyalprazolam
CID 162244
alpha-Hydroxytriazolam
CID 1963
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine
CID 10359044
4-Hydroxytriazolam
CID 128260
4'-chloro Deschloroalprazolam
CID 142641556
BzT-7
CID 20350618
8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 826660
4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-1-((methylthio)methyl)-6-phenyl-
CID 1032811

Frequently Asked Questions

What is the IUPAC name of [8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The IUPAC name of [8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol (CID 57139825) is [8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol.
What is the SMILES notation for [8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The canonical SMILES for [8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol is OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccc(C(F)(F)F)cc1)=NC2.
What is the InChIKey of [8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The InChIKey is HFBWZJVNBHFHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O/c19-12-5-6-14-13(7-12)17(10-1-3-11(4-2-10)18(20,21)22)23-8-15-24-25-16(9-27)26(14)15/h1-7,27H,8-9H2.
What are the key properties of [8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
[8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol has a molecular weight of 392.77 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol is sourced from PubChem (CID 57139825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).