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

C7H7N3OS — CID 3088280

IUPAC4-methyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2cccs2)n[nH]c1=O
InChIInChI=1S/C7H7N3OS/c1-10-6(8-9-7(10)11)5-3-2-4-12-5/h2-4H,1H3,(H,9,11)
InChIKeyRGXRZHGPTUWEOH-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.84
Rot. Bonds1

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

4-methyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 3088280) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one
PubChem CID3088280
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC Name4-methyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2cccs2)n[nH]c1=O
InChIInChI=1S/C7H7N3OS/c1-10-6(8-9-7(10)11)5-3-2-4-12-5/h2-4H,1H3,(H,9,11)
InChIKeyRGXRZHGPTUWEOH-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 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one (CID 3088280) is 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one is Cn1c(-c2cccs2)n[nH]c1=O.
What is the InChIKey of 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is RGXRZHGPTUWEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS/c1-10-6(8-9-7(10)11)5-3-2-4-12-5/h2-4H,1H3,(H,9,11).
What are the key properties of 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one?
4-methyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-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 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 3088280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).