3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C16H18N4O2S — CID 51111768

IUPAC3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nc(-c3ccccc3)oc2C)n[nH]c1=O
InChIInChI=1S/C16H18N4O2S/c1-3-9-20-15(21)18-19-16(20)23-10-13-11(2)22-14(17-13)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,18,21)
InChIKeyUAXFGBQALBLDNI-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.24
Rot. Bonds6

About 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 51111768) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID51111768
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nc(-c3ccccc3)oc2C)n[nH]c1=O
InChIInChI=1S/C16H18N4O2S/c1-3-9-20-15(21)18-19-16(20)23-10-13-11(2)22-14(17-13)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,18,21)
InChIKeyUAXFGBQALBLDNI-UHFFFAOYSA-N
XLogP3.24
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 51111768) is 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2nc(-c3ccccc3)oc2C)n[nH]c1=O.
What is the InChIKey of 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is UAXFGBQALBLDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-3-9-20-15(21)18-19-16(20)23-10-13-11(2)22-14(17-13)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,18,21).
What are the key properties of 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 330.41 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 51111768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).