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

C12H11N5O2S — CID 8980150

IUPAC4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2nnc(-c3ccccc3)o2)n[nH]c1=O
InChIInChI=1S/C12H11N5O2S/c1-17-11(18)15-16-12(17)20-7-9-13-14-10(19-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,18)
InChIKeyGLXSKRNFQAIDDO-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.45
Rot. Bonds4

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

4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 8980150) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID8980150
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2nnc(-c3ccccc3)o2)n[nH]c1=O
InChIInChI=1S/C12H11N5O2S/c1-17-11(18)15-16-12(17)20-7-9-13-14-10(19-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,18)
InChIKeyGLXSKRNFQAIDDO-UHFFFAOYSA-N
XLogP1.45
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

(S)-[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol
CID 7394360
2-(4-bromophenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 16541594
3-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 71995693
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 95990008
ethane;2-(methylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole
CID 178170665
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 18075844
3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 71855085
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 1375449
4-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 18130630
2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 86778427
1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2663065
2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2961511

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 8980150) is 4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is Cn1c(SCc2nnc(-c3ccccc3)o2)n[nH]c1=O.
What is the InChIKey of 4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is GLXSKRNFQAIDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c1-17-11(18)15-16-12(17)20-7-9-13-14-10(19-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,18).
What are the key properties of 4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 289.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8980150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).