5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C18H16ClF3N4O — CID 19361664

IUPAC5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2C2CCCC(F)C2)c(F)c1
InChIInChI=1S/C18H16ClF3N4O/c1-27-11-6-12(21)14(13(22)7-11)15-16(9-3-2-4-10(20)5-9)26-18(23-8-24-26)25-17(15)19/h6-10H,2-5H2,1H3
InChIKeyPGUOKNKREACDQV-UHFFFAOYSA-N
MW396.80 g/mol
LogP4.73
Rot. Bonds3

About 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine

5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 19361664) has the molecular formula C18H16ClF3N4O and a molecular weight of 396.80 g/mol. Its IUPAC name is 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID19361664
Molecular FormulaC18H16ClF3N4O
Molecular Weight396.80 g/mol
Exact Mass396.10
IUPAC Name5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2C2CCCC(F)C2)c(F)c1
InChIInChI=1S/C18H16ClF3N4O/c1-27-11-6-12(21)14(13(22)7-11)15-16(9-3-2-4-10(20)5-9)26-18(23-8-24-26)25-17(15)19/h6-10H,2-5H2,1H3
InChIKeyPGUOKNKREACDQV-UHFFFAOYSA-N
XLogP4.73
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 19361664) is 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cc(F)c(-c2c(Cl)nc3ncnn3c2C2CCCC(F)C2)c(F)c1.
What is the InChIKey of 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PGUOKNKREACDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O/c1-27-11-6-12(21)14(13(22)7-11)15-16(9-3-2-4-10(20)5-9)26-18(23-8-24-26)25-17(15)19/h6-10H,2-5H2,1H3.
What are the key properties of 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 396.80 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 19361664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).