5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

C18H16Cl2FN5 — CID 143728677

IUPAC5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC=CC1CCN(c2c(-c3c(F)cccc3Cl)c(Cl)nc3ncnn23)CC1
InChIInChI=1S/C18H16Cl2FN5/c1-2-11-6-8-25(9-7-11)17-15(14-12(19)4-3-5-13(14)21)16(20)24-18-22-10-23-26(17)18/h2-5,10-11H,1,6-9H2
InChIKeyFZVQCERCCSSQQW-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.64
Rot. Bonds3

About 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 143728677) has the molecular formula C18H16Cl2FN5 and a molecular weight of 392.27 g/mol. Its IUPAC name is 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID143728677
Molecular FormulaC18H16Cl2FN5
Molecular Weight392.27 g/mol
Exact Mass391.08
IUPAC Name5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC=CC1CCN(c2c(-c3c(F)cccc3Cl)c(Cl)nc3ncnn23)CC1
InChIInChI=1S/C18H16Cl2FN5/c1-2-11-6-8-25(9-7-11)17-15(14-12(19)4-3-5-13(14)21)16(20)24-18-22-10-23-26(17)18/h2-5,10-11H,1,6-9H2
InChIKeyFZVQCERCCSSQQW-UHFFFAOYSA-N
XLogP4.64
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 10134357
5-chloro-6-(2-chloro-6-fluorophenyl)-7-ethoxy-[1,2,4]triazolo[1,5-a]pyrimidine
CID 15540288
5-chloro-6-(2-chloro-6-fluorophenyl)-7-(2-ethylimidazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 10134167
5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 58630289
7-butyl-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 19361628
6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile
CID 131737781
5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 87861539
5-chloro-6-(2-chloro-6-fluorophenyl)-N-heptan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 87732562
5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 11285564
7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 166799903
5-chloro-6-methyl-7-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103076148
5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,6-dichloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 11657825

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 143728677) is 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine is C=CC1CCN(c2c(-c3c(F)cccc3Cl)c(Cl)nc3ncnn23)CC1.
What is the InChIKey of 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FZVQCERCCSSQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN5/c1-2-11-6-8-25(9-7-11)17-15(14-12(19)4-3-5-13(14)21)16(20)24-18-22-10-23-26(17)18/h2-5,10-11H,1,6-9H2.
What are the key properties of 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 392.27 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 143728677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).