4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-amine

C12H12F3N7S — CID 169180030

IUPAC4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-amine
SMILESCCSc1c(-c2nc3cc(C(F)(F)F)ncn3n2)nn(C)c1N
InChIInChI=1S/C12H12F3N7S/c1-3-23-9-8(19-21(2)10(9)16)11-18-7-4-6(12(13,14)15)17-5-22(7)20-11/h4-5H,3,16H2,1-2H3
InChIKeyBUUWQNMXFIMALF-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.24
Rot. Bonds3

About 4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-amine

4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-amine (PubChem CID 169180030) has the molecular formula C12H12F3N7S and a molecular weight of 343.34 g/mol. Its IUPAC name is 4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-amine.

Molecular Properties

Compound Name4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-amine
PubChem CID169180030
Molecular FormulaC12H12F3N7S
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-amine
SMILESCCSc1c(-c2nc3cc(C(F)(F)F)ncn3n2)nn(C)c1N
InChIInChI=1S/C12H12F3N7S/c1-3-23-9-8(19-21(2)10(9)16)11-18-7-4-6(12(13,14)15)17-5-22(7)20-11/h4-5H,3,16H2,1-2H3
InChIKeyBUUWQNMXFIMALF-UHFFFAOYSA-N
XLogP2.24
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-amine?
The IUPAC name of 4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-amine (CID 169180030) is 4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-amine.
What is the SMILES notation for 4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-amine?
The canonical SMILES for 4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-amine is CCSc1c(-c2nc3cc(C(F)(F)F)ncn3n2)nn(C)c1N.
What is the InChIKey of 4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-amine?
The InChIKey is BUUWQNMXFIMALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N7S/c1-3-23-9-8(19-21(2)10(9)16)11-18-7-4-6(12(13,14)15)17-5-22(7)20-11/h4-5H,3,16H2,1-2H3.
What are the key properties of 4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-amine?
4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-amine has a molecular weight of 343.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-amine is sourced from PubChem (CID 169180030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).