3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile

C17H12ClN7O2 — CID 126752168

IUPAC3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile
SMILESN#Cc1ncn2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c12
InChIInChI=1S/C17H12ClN7O2/c18-12-4-1-11(2-5-12)3-6-14-22-15(27-23-14)8-24-10-21-25-9-20-13(7-19)16(25)17(24)26/h1-2,4-5,9-10H,3,6,8H2
InChIKeyRLSXGQATFNCDCJ-UHFFFAOYSA-N
MW381.78 g/mol
LogP1.63
Rot. Bonds5

About 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile

3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile (PubChem CID 126752168) has the molecular formula C17H12ClN7O2 and a molecular weight of 381.78 g/mol. Its IUPAC name is 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile.

Molecular Properties

Compound Name3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile
PubChem CID126752168
Molecular FormulaC17H12ClN7O2
Molecular Weight381.78 g/mol
Exact Mass381.07
IUPAC Name3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile
SMILESN#Cc1ncn2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c12
InChIInChI=1S/C17H12ClN7O2/c18-12-4-1-11(2-5-12)3-6-14-22-15(27-23-14)8-24-10-21-25-9-20-13(7-19)16(25)17(24)26/h1-2,4-5,9-10H,3,6,8H2
InChIKeyRLSXGQATFNCDCJ-UHFFFAOYSA-N
XLogP1.63
TPSA114.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazo[5,1-f][1,2,4]triazin-4-one
CID 126752238
6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one
CID 126752132
1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile
CID 134555058
5-chloro-3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylpyrimidin-4-one
CID 170571458
3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7-(methylamino)imidazo[5,1-f][1,2,4]triazin-4-one
CID 126752228
2-[1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxo-3-pyridinyl]acetonitrile
CID 170422283
4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 169128998
5-bromo-3-chloro-1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazin-2-one
CID 170571424
5-(aminomethyl)-4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 169128922
4-chloro-2-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-iodopyridazin-3-one
CID 169128924
1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-ethenyl-3-methylpyridin-2-one
CID 170571436
methyl 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-6-oxopyridine-3-carboxylate
CID 170422246

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile?
The IUPAC name of 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile (CID 126752168) is 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile.
What is the SMILES notation for 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile?
The canonical SMILES for 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile is N#Cc1ncn2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c12.
What is the InChIKey of 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile?
The InChIKey is RLSXGQATFNCDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN7O2/c18-12-4-1-11(2-5-12)3-6-14-22-15(27-23-14)8-24-10-21-25-9-20-13(7-19)16(25)17(24)26/h1-2,4-5,9-10H,3,6,8H2.
What are the key properties of 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile?
3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile has a molecular weight of 381.78 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[5,1-f][1,2,4]triazine-5-carbonitrile is sourced from PubChem (CID 126752168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).