N-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine

C16H14F5N5O3S — CID 143257545

IUPACN-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
SMILESCOc1cnc(OC)n2nc(NSc3c(OCC(F)F)cccc3C(F)(F)F)nc12
InChIInChI=1S/C16H14F5N5O3S/c1-27-10-6-22-15(28-2)26-13(10)23-14(24-26)25-30-12-8(16(19,20)21)4-3-5-9(12)29-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)
InChIKeyJTHWVJNTFOKYGJ-UHFFFAOYSA-N
MW451.38 g/mol
LogP3.92
Rot. Bonds8

About N-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine

N-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine (PubChem CID 143257545) has the molecular formula C16H14F5N5O3S and a molecular weight of 451.38 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
PubChem CID143257545
Molecular FormulaC16H14F5N5O3S
Molecular Weight451.38 g/mol
Exact Mass451.07
IUPAC NameN-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
SMILESCOc1cnc(OC)n2nc(NSc3c(OCC(F)F)cccc3C(F)(F)F)nc12
InChIInChI=1S/C16H14F5N5O3S/c1-27-10-6-22-15(28-2)26-13(10)23-14(24-26)25-30-12-8(16(19,20)21)4-3-5-9(12)29-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)
InChIKeyJTHWVJNTFOKYGJ-UHFFFAOYSA-N
XLogP3.92
TPSA82.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine (CID 143257545) is N-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine is COc1cnc(OC)n2nc(NSc3c(OCC(F)F)cccc3C(F)(F)F)nc12.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
The InChIKey is JTHWVJNTFOKYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5N5O3S/c1-27-10-6-22-15(28-2)26-13(10)23-14(24-26)25-30-12-8(16(19,20)21)4-3-5-9(12)29-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25).
What are the key properties of N-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine?
N-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine has a molecular weight of 451.38 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfanyl-5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine is sourced from PubChem (CID 143257545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).