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

C17H20F3N7O2S — CID 169180032

IUPACtert-butyl N-[4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]carbamate
SMILESCCSc1c(-c2nc3cc(C(F)(F)F)ncn3n2)nn(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H20F3N7O2S/c1-6-30-12-11(24-26(5)14(12)23-15(28)29-16(2,3)4)13-22-10-7-9(17(18,19)20)21-8-27(10)25-13/h7-8H,6H2,1-5H3,(H,23,28)
InChIKeyVRYBXWZMJAIEHQ-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.00
Rot. Bonds4

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

tert-butyl N-[4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]carbamate (PubChem CID 169180032) has the molecular formula C17H20F3N7O2S and a molecular weight of 443.46 g/mol. Its IUPAC name is tert-butyl N-[4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]carbamate
PubChem CID169180032
Molecular FormulaC17H20F3N7O2S
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Nametert-butyl N-[4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]carbamate
SMILESCCSc1c(-c2nc3cc(C(F)(F)F)ncn3n2)nn(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H20F3N7O2S/c1-6-30-12-11(24-26(5)14(12)23-15(28)29-16(2,3)4)13-22-10-7-9(17(18,19)20)21-8-27(10)25-13/h7-8H,6H2,1-5H3,(H,23,28)
InChIKeyVRYBXWZMJAIEHQ-UHFFFAOYSA-N
XLogP4.00
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]carbamate (CID 169180032) is tert-butyl N-[4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]carbamate is CCSc1c(-c2nc3cc(C(F)(F)F)ncn3n2)nn(C)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]carbamate?
The InChIKey is VRYBXWZMJAIEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N7O2S/c1-6-30-12-11(24-26(5)14(12)23-15(28)29-16(2,3)4)13-22-10-7-9(17(18,19)20)21-8-27(10)25-13/h7-8H,6H2,1-5H3,(H,23,28).
What are the key properties of tert-butyl N-[4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]carbamate?
tert-butyl N-[4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]carbamate has a molecular weight of 443.46 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-ethylsulfanyl-1-methyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 169180032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).