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

C10H9N5O2S — CID 75390998

IUPAC4-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2nnc(-c3cccs3)o2)c1=O
InChIInChI=1S/C10H9N5O2S/c1-14-6-11-15(10(14)16)5-8-12-13-9(17-8)7-3-2-4-18-7/h2-4,6H,5H2,1H3
InChIKeyBGAZGMQZETXNBI-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.74
Rot. Bonds3

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

4-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,2,4-triazol-3-one (PubChem CID 75390998) has the molecular formula C10H9N5O2S and a molecular weight of 263.28 g/mol. Its IUPAC name is 4-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,2,4-triazol-3-one
PubChem CID75390998
Molecular FormulaC10H9N5O2S
Molecular Weight263.28 g/mol
Exact Mass263.05
IUPAC Name4-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2nnc(-c3cccs3)o2)c1=O
InChIInChI=1S/C10H9N5O2S/c1-14-6-11-15(10(14)16)5-8-12-13-9(17-8)7-3-2-4-18-7/h2-4,6H,5H2,1H3
InChIKeyBGAZGMQZETXNBI-UHFFFAOYSA-N
XLogP0.74
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,2,4-triazol-3-one (CID 75390998) is 4-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,2,4-triazol-3-one is Cn1cnn(Cc2nnc(-c3cccs3)o2)c1=O.
What is the InChIKey of 4-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,2,4-triazol-3-one?
The InChIKey is BGAZGMQZETXNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O2S/c1-14-6-11-15(10(14)16)5-8-12-13-9(17-8)7-3-2-4-18-7/h2-4,6H,5H2,1H3.
What are the key properties of 4-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,2,4-triazol-3-one?
4-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,2,4-triazol-3-one has a molecular weight of 263.28 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 75390998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).