3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C10H9F3N6OS — CID 106775148

IUPAC3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(Sc2n[nH]c(=O)n2C2CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C10H9F3N6OS/c11-10(12,13)7-15-5(14)3-6(16-7)21-9-18-17-8(20)19(9)4-1-2-4/h3-4H,1-2H2,(H,17,20)(H2,14,15,16)
InChIKeyNCPGCIULHGNFMH-UHFFFAOYSA-N
MW318.28 g/mol
LogP1.45
Rot. Bonds3

About 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 106775148) has the molecular formula C10H9F3N6OS and a molecular weight of 318.28 g/mol. Its IUPAC name is 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID106775148
Molecular FormulaC10H9F3N6OS
Molecular Weight318.28 g/mol
Exact Mass318.05
IUPAC Name3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(Sc2n[nH]c(=O)n2C2CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C10H9F3N6OS/c11-10(12,13)7-15-5(14)3-6(16-7)21-9-18-17-8(20)19(9)4-1-2-4/h3-4H,1-2H2,(H,17,20)(H2,14,15,16)
InChIKeyNCPGCIULHGNFMH-UHFFFAOYSA-N
XLogP1.45
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 106775148) is 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1cc(Sc2n[nH]c(=O)n2C2CC2)nc(C(F)(F)F)n1.
What is the InChIKey of 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is NCPGCIULHGNFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6OS/c11-10(12,13)7-15-5(14)3-6(16-7)21-9-18-17-8(20)19(9)4-1-2-4/h3-4H,1-2H2,(H,17,20)(H2,14,15,16).
What are the key properties of 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 318.28 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106775148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).