3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C11H15FN6OS — CID 80892157

IUPAC3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCNc1ncc(F)c(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C11H15FN6OS/c1-4-13-9-14-5-7(12)8(15-9)20-11-17-16-10(19)18(11)6(2)3/h5-6H,4H2,1-3H3,(H,16,19)(H,13,14,15)
InChIKeyLZAVQBCCPPXPIC-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.66
Rot. Bonds5

About 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 80892157) has the molecular formula C11H15FN6OS and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID80892157
Molecular FormulaC11H15FN6OS
Molecular Weight298.35 g/mol
Exact Mass298.10
IUPAC Name3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCNc1ncc(F)c(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C11H15FN6OS/c1-4-13-9-14-5-7(12)8(15-9)20-11-17-16-10(19)18(11)6(2)3/h5-6H,4H2,1-3H3,(H,16,19)(H,13,14,15)
InChIKeyLZAVQBCCPPXPIC-UHFFFAOYSA-N
XLogP1.66
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80892604
3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80891867
3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80883349
3-(5-fluoro-2-hydrazinylpyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80929228
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanylbutan-2-ol
CID 107772815
2-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 80893235
3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 114788345
3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 115417363
N-ethyl-5-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylpyrimidin-2-amine
CID 80892715
N-ethyl-5-fluoro-4-phenylsulfanylpyrimidin-2-amine
CID 80887336
N-ethyl-5-fluoro-4-pyridin-4-ylsulfanylpyrimidin-2-amine
CID 80890860
4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine
CID 80893337

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 80892157) is 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CCNc1ncc(F)c(Sc2n[nH]c(=O)n2C(C)C)n1.
What is the InChIKey of 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is LZAVQBCCPPXPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN6OS/c1-4-13-9-14-5-7(12)8(15-9)20-11-17-16-10(19)18(11)6(2)3/h5-6H,4H2,1-3H3,(H,16,19)(H,13,14,15).
What are the key properties of 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 298.35 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80892157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).