3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C8H5F3N8S — CID 133369500

IUPAC3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(Sc2ncnc3[nH]ncc23)nnc1C(F)(F)F
InChIInChI=1S/C8H5F3N8S/c9-8(10,11)6-17-18-7(19(6)12)20-5-3-1-15-16-4(3)13-2-14-5/h1-2H,12H2,(H,13,14,15,16)
InChIKeyGKLAEOUZIMXRSF-UHFFFAOYSA-N
MW302.25 g/mol
LogP0.83
Rot. Bonds2

About 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 133369500) has the molecular formula C8H5F3N8S and a molecular weight of 302.25 g/mol. Its IUPAC name is 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID133369500
Molecular FormulaC8H5F3N8S
Molecular Weight302.25 g/mol
Exact Mass302.03
IUPAC Name3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(Sc2ncnc3[nH]ncc23)nnc1C(F)(F)F
InChIInChI=1S/C8H5F3N8S/c9-8(10,11)6-17-18-7(19(6)12)20-5-3-1-15-16-4(3)13-2-14-5/h1-2H,12H2,(H,13,14,15,16)
InChIKeyGKLAEOUZIMXRSF-UHFFFAOYSA-N
XLogP0.83
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 133369500) is 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Nn1c(Sc2ncnc3[nH]ncc23)nnc1C(F)(F)F.
What is the InChIKey of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is GKLAEOUZIMXRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N8S/c9-8(10,11)6-17-18-7(19(6)12)20-5-3-1-15-16-4(3)13-2-14-5/h1-2H,12H2,(H,13,14,15,16).
What are the key properties of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 302.25 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 133369500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).