7-chloro-2-ethylsulfanyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine

C15H10ClF3N6S — CID 177235770

IUPAC7-chloro-2-ethylsulfanyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESCCSc1nn2c(Cl)ccnc2c1-c1nc2ccc(C(F)(F)F)cn2n1
InChIInChI=1S/C15H10ClF3N6S/c1-2-26-14-11(13-20-6-5-9(16)25(13)23-14)12-21-10-4-3-8(15(17,18)19)7-24(10)22-12/h3-7H,2H2,1H3
InChIKeyJPCIBJPHBSVABD-UHFFFAOYSA-N
MW398.80 g/mol
LogP4.22
Rot. Bonds3

About 7-chloro-2-ethylsulfanyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine

7-chloro-2-ethylsulfanyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 177235770) has the molecular formula C15H10ClF3N6S and a molecular weight of 398.80 g/mol. Its IUPAC name is 7-chloro-2-ethylsulfanyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-chloro-2-ethylsulfanyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID177235770
Molecular FormulaC15H10ClF3N6S
Molecular Weight398.80 g/mol
Exact Mass398.03
IUPAC Name7-chloro-2-ethylsulfanyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESCCSc1nn2c(Cl)ccnc2c1-c1nc2ccc(C(F)(F)F)cn2n1
InChIInChI=1S/C15H10ClF3N6S/c1-2-26-14-11(13-20-6-5-9(16)25(13)23-14)12-21-10-4-3-8(15(17,18)19)7-24(10)22-12/h3-7H,2H2,1H3
InChIKeyJPCIBJPHBSVABD-UHFFFAOYSA-N
XLogP4.22
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.80
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-ethylsulfanyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-chloro-2-ethylsulfanyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine (CID 177235770) is 7-chloro-2-ethylsulfanyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-chloro-2-ethylsulfanyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-chloro-2-ethylsulfanyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine is CCSc1nn2c(Cl)ccnc2c1-c1nc2ccc(C(F)(F)F)cn2n1.
What is the InChIKey of 7-chloro-2-ethylsulfanyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is JPCIBJPHBSVABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N6S/c1-2-26-14-11(13-20-6-5-9(16)25(13)23-14)12-21-10-4-3-8(15(17,18)19)7-24(10)22-12/h3-7H,2H2,1H3.
What are the key properties of 7-chloro-2-ethylsulfanyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine?
7-chloro-2-ethylsulfanyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 398.80 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-ethylsulfanyl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 177235770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).