1-propyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carbonitrile

C21H16F3N5 — CID 21489327

IUPAC1-propyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carbonitrile
SMILESCCCc1nnc2n1-c1cc(C#N)ccc1C(c1ccc(C(F)(F)F)cc1)=NC2
InChIInChI=1S/C21H16F3N5/c1-2-3-18-27-28-19-12-26-20(14-5-7-15(8-6-14)21(22,23)24)16-9-4-13(11-25)10-17(16)29(18)19/h4-10H,2-3,12H2,1H3
InChIKeyJIGROSGYAPVMOT-UHFFFAOYSA-N
MW395.39 g/mol
LogP4.46
Rot. Bonds3

About 1-propyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carbonitrile

1-propyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carbonitrile (PubChem CID 21489327) has the molecular formula C21H16F3N5 and a molecular weight of 395.39 g/mol. Its IUPAC name is 1-propyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carbonitrile.

Molecular Properties

Compound Name1-propyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carbonitrile
PubChem CID21489327
Molecular FormulaC21H16F3N5
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name1-propyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carbonitrile
SMILESCCCc1nnc2n1-c1cc(C#N)ccc1C(c1ccc(C(F)(F)F)cc1)=NC2
InChIInChI=1S/C21H16F3N5/c1-2-3-18-27-28-19-12-26-20(14-5-7-15(8-6-14)21(22,23)24)16-9-4-13(11-25)10-17(16)29(18)19/h4-10H,2-3,12H2,1H3
InChIKeyJIGROSGYAPVMOT-UHFFFAOYSA-N
XLogP4.46
TPSA66.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carbonitrile?
The IUPAC name of 1-propyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carbonitrile (CID 21489327) is 1-propyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carbonitrile.
What is the SMILES notation for 1-propyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carbonitrile?
The canonical SMILES for 1-propyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carbonitrile is CCCc1nnc2n1-c1cc(C#N)ccc1C(c1ccc(C(F)(F)F)cc1)=NC2.
What is the InChIKey of 1-propyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carbonitrile?
The InChIKey is JIGROSGYAPVMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5/c1-2-3-18-27-28-19-12-26-20(14-5-7-15(8-6-14)21(22,23)24)16-9-4-13(11-25)10-17(16)29(18)19/h4-10H,2-3,12H2,1H3.
What are the key properties of 1-propyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carbonitrile?
1-propyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carbonitrile has a molecular weight of 395.39 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-6-[4-(trifluoromethyl)phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-9-carbonitrile is sourced from PubChem (CID 21489327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).