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

C9H10FN5OS — CID 115417362

IUPAC3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2cc(F)ncn2)n[nH]c1=O
InChIInChI=1S/C9H10FN5OS/c1-2-3-15-8(16)13-14-9(15)17-7-4-6(10)11-5-12-7/h4-5H,2-3H2,1H3,(H,13,16)
InChIKeyHFIASLAASDFFEW-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.06
Rot. Bonds4

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

3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 115417362) has the molecular formula C9H10FN5OS and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID115417362
Molecular FormulaC9H10FN5OS
Molecular Weight255.28 g/mol
Exact Mass255.06
IUPAC Name3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2cc(F)ncn2)n[nH]c1=O
InChIInChI=1S/C9H10FN5OS/c1-2-3-15-8(16)13-14-9(15)17-7-4-6(10)11-5-12-7/h4-5H,2-3H2,1H3,(H,13,16)
InChIKeyHFIASLAASDFFEW-UHFFFAOYSA-N
XLogP1.06
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 115417362) is 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2cc(F)ncn2)n[nH]c1=O.
What is the InChIKey of 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is HFIASLAASDFFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN5OS/c1-2-3-15-8(16)13-14-9(15)17-7-4-6(10)11-5-12-7/h4-5H,2-3H2,1H3,(H,13,16).
What are the key properties of 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 255.28 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 115417362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).