3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C10H13FN6OS — CID 80891769

IUPAC3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(NC)ncc2F)n[nH]c1=O
InChIInChI=1S/C10H13FN6OS/c1-3-4-17-9(18)15-16-10(17)19-7-6(11)5-13-8(12-2)14-7/h5H,3-4H2,1-2H3,(H,15,18)(H,12,13,14)
InChIKeyIZWBMONLNCKKKT-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.10
Rot. Bonds5

About 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 80891769) has the molecular formula C10H13FN6OS and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID80891769
Molecular FormulaC10H13FN6OS
Molecular Weight284.32 g/mol
Exact Mass284.09
IUPAC Name3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(NC)ncc2F)n[nH]c1=O
InChIInChI=1S/C10H13FN6OS/c1-3-4-17-9(18)15-16-10(17)19-7-6(11)5-13-8(12-2)14-7/h5H,3-4H2,1-2H3,(H,15,18)(H,12,13,14)
InChIKeyIZWBMONLNCKKKT-UHFFFAOYSA-N
XLogP1.10
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 80891769) is 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2nc(NC)ncc2F)n[nH]c1=O.
What is the InChIKey of 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is IZWBMONLNCKKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN6OS/c1-3-4-17-9(18)15-16-10(17)19-7-6(11)5-13-8(12-2)14-7/h5H,3-4H2,1-2H3,(H,15,18)(H,12,13,14).
What are the key properties of 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 284.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80891769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).