2-[2-ethylsulfonyl-7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine

C16H11F3N10O2S — CID 155738825

IUPAC2-[2-ethylsulfonyl-7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCCS(=O)(=O)c1nn2c(-n3cncn3)ccnc2c1-c1nc2cc(C(F)(F)F)ncn2n1
InChIInChI=1S/C16H11F3N10O2S/c1-2-32(30,31)15-12(13-24-10-5-9(16(17,18)19)22-8-27(10)25-13)14-21-4-3-11(29(14)26-15)28-7-20-6-23-28/h3-8H,2H2,1H3
InChIKeyFMZNEVFWYVWTTQ-UHFFFAOYSA-N
MW464.39 g/mol
LogP1.23
Rot. Bonds4

About 2-[2-ethylsulfonyl-7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine

2-[2-ethylsulfonyl-7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 155738825) has the molecular formula C16H11F3N10O2S and a molecular weight of 464.39 g/mol. Its IUPAC name is 2-[2-ethylsulfonyl-7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name2-[2-ethylsulfonyl-7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID155738825
Molecular FormulaC16H11F3N10O2S
Molecular Weight464.39 g/mol
Exact Mass464.07
IUPAC Name2-[2-ethylsulfonyl-7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCCS(=O)(=O)c1nn2c(-n3cncn3)ccnc2c1-c1nc2cc(C(F)(F)F)ncn2n1
InChIInChI=1S/C16H11F3N10O2S/c1-2-32(30,31)15-12(13-24-10-5-9(16(17,18)19)22-8-27(10)25-13)14-21-4-3-11(29(14)26-15)28-7-20-6-23-28/h3-8H,2H2,1H3
InChIKeyFMZNEVFWYVWTTQ-UHFFFAOYSA-N
XLogP1.23
TPSA138.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylsulfonyl-7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 2-[2-ethylsulfonyl-7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine (CID 155738825) is 2-[2-ethylsulfonyl-7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 2-[2-ethylsulfonyl-7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 2-[2-ethylsulfonyl-7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine is CCS(=O)(=O)c1nn2c(-n3cncn3)ccnc2c1-c1nc2cc(C(F)(F)F)ncn2n1.
What is the InChIKey of 2-[2-ethylsulfonyl-7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is FMZNEVFWYVWTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N10O2S/c1-2-32(30,31)15-12(13-24-10-5-9(16(17,18)19)22-8-27(10)25-13)14-21-4-3-11(29(14)26-15)28-7-20-6-23-28/h3-8H,2H2,1H3.
What are the key properties of 2-[2-ethylsulfonyl-7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine?
2-[2-ethylsulfonyl-7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 464.39 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylsulfonyl-7-(1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 155738825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).