3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C12H16N4O2S — CID 83129119

IUPAC3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc(C(C)O)nc2)n[nH]c1=O
InChIInChI=1S/C12H16N4O2S/c1-3-6-16-11(18)14-15-12(16)19-9-4-5-10(8(2)17)13-7-9/h4-5,7-8,17H,3,6H2,1-2H3,(H,14,18)
InChIKeyOEPXGDNWAIDNPZ-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.58
Rot. Bonds5

About 3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 83129119) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID83129119
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc(C(C)O)nc2)n[nH]c1=O
InChIInChI=1S/C12H16N4O2S/c1-3-6-16-11(18)14-15-12(16)19-9-4-5-10(8(2)17)13-7-9/h4-5,7-8,17H,3,6H2,1-2H3,(H,14,18)
InChIKeyOEPXGDNWAIDNPZ-UHFFFAOYSA-N
XLogP1.58
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 83129119) is 3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2ccc(C(C)O)nc2)n[nH]c1=O.
What is the InChIKey of 3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is OEPXGDNWAIDNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-3-6-16-11(18)14-15-12(16)19-9-4-5-10(8(2)17)13-7-9/h4-5,7-8,17H,3,6H2,1-2H3,(H,14,18).
What are the key properties of 3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 280.35 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 83129119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).