2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one

C7H7N3OS — CID 137219354

IUPAC2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one
SMILESCn1nc(-c2cccs2)[nH]c1=O
InChIInChI=1S/C7H7N3OS/c1-10-7(11)8-6(9-10)5-3-2-4-12-5/h2-4H,1H3,(H,8,9,11)
InChIKeyDWYDSAULZBSYRY-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.84
Rot. Bonds1

About 2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one

2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one (PubChem CID 137219354) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is 2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one
PubChem CID137219354
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC Name2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one
SMILESCn1nc(-c2cccs2)[nH]c1=O
InChIInChI=1S/C7H7N3OS/c1-10-7(11)8-6(9-10)5-3-2-4-12-5/h2-4H,1H3,(H,8,9,11)
InChIKeyDWYDSAULZBSYRY-UHFFFAOYSA-N
XLogP0.84
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one (CID 137219354) is 2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one is Cn1nc(-c2cccs2)[nH]c1=O.
What is the InChIKey of 2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one?
The InChIKey is DWYDSAULZBSYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS/c1-10-7(11)8-6(9-10)5-3-2-4-12-5/h2-4H,1H3,(H,8,9,11).
What are the key properties of 2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one?
2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one has a molecular weight of 181.22 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137219354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).