4-cyclopropyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one

C9H8FN5OS — CID 115417361

IUPAC4-cyclopropyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2cc(F)ncn2)n1C1CC1
InChIInChI=1S/C9H8FN5OS/c10-6-3-7(12-4-11-6)17-9-14-13-8(16)15(9)5-1-2-5/h3-5H,1-2H2,(H,13,16)
InChIKeyYIDBWXDTMQLRKH-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.99
Rot. Bonds3

About 4-cyclopropyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 115417361) has the molecular formula C9H8FN5OS and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-cyclopropyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID115417361
Molecular FormulaC9H8FN5OS
Molecular Weight253.26 g/mol
Exact Mass253.04
IUPAC Name4-cyclopropyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2cc(F)ncn2)n1C1CC1
InChIInChI=1S/C9H8FN5OS/c10-6-3-7(12-4-11-6)17-9-14-13-8(16)15(9)5-1-2-5/h3-5H,1-2H2,(H,13,16)
InChIKeyYIDBWXDTMQLRKH-UHFFFAOYSA-N
XLogP0.99
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one (CID 115417361) is 4-cyclopropyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Sc2cc(F)ncn2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is YIDBWXDTMQLRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5OS/c10-6-3-7(12-4-11-6)17-9-14-13-8(16)15(9)5-1-2-5/h3-5H,1-2H2,(H,13,16).
What are the key properties of 4-cyclopropyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 253.26 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(6-fluoropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 115417361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).