5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

C17H17ClF3N5 — CID 89221608

IUPAC5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC1CCN(c2c(C3=C(F)C=C(F)CC3F)c(Cl)nc3ncnn23)CC1
InChIInChI=1S/C17H17ClF3N5/c1-9-2-4-25(5-3-9)16-14(13-11(20)6-10(19)7-12(13)21)15(18)24-17-22-8-23-26(16)17/h6,8-9,12H,2-5,7H2,1H3
InChIKeyXUTXDUFTKNJZRH-UHFFFAOYSA-N
MW383.81 g/mol
LogP4.29
Rot. Bonds2

About 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 89221608) has the molecular formula C17H17ClF3N5 and a molecular weight of 383.81 g/mol. Its IUPAC name is 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID89221608
Molecular FormulaC17H17ClF3N5
Molecular Weight383.81 g/mol
Exact Mass383.11
IUPAC Name5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC1CCN(c2c(C3=C(F)C=C(F)CC3F)c(Cl)nc3ncnn23)CC1
InChIInChI=1S/C17H17ClF3N5/c1-9-2-4-25(5-3-9)16-14(13-11(20)6-10(19)7-12(13)21)15(18)24-17-22-8-23-26(16)17/h6,8-9,12H,2-5,7H2,1H3
InChIKeyXUTXDUFTKNJZRH-UHFFFAOYSA-N
XLogP4.29
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 87861539
5,6-dimethyl-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53017019
6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile
CID 131737781
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
5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 143728677
7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 10134357
5-chloro-7-(4-methylazepan-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 102918844
5-chloro-6-(2,6-difluoro-4-methylphenyl)-7-(4-methylcyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 146739414
5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide
CID 11527730
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
5-chloro-6-methyl-7-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103076148
4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)imidazole-1-sulfonamide;5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 11542152

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 89221608) is 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine is CC1CCN(c2c(C3=C(F)C=C(F)CC3F)c(Cl)nc3ncnn23)CC1.
What is the InChIKey of 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XUTXDUFTKNJZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5/c1-9-2-4-25(5-3-9)16-14(13-11(20)6-10(19)7-12(13)21)15(18)24-17-22-8-23-26(16)17/h6,8-9,12H,2-5,7H2,1H3.
What are the key properties of 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 383.81 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 89221608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).