4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one

C7H7N3OS — CID 67800712

IUPAC4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one
SMILESCc1csc(-n2cn[nH]c2=O)c1
InChIInChI=1S/C7H7N3OS/c1-5-2-6(12-3-5)10-4-8-9-7(10)11/h2-4H,1H3,(H,9,11)
InChIKeyAITSCOQZQKFFIV-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.93
Rot. Bonds1

About 4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one

4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 67800712) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is 4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID67800712
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC Name4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one
SMILESCc1csc(-n2cn[nH]c2=O)c1
InChIInChI=1S/C7H7N3OS/c1-5-2-6(12-3-5)10-4-8-9-7(10)11/h2-4H,1H3,(H,9,11)
InChIKeyAITSCOQZQKFFIV-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one (CID 67800712) is 4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one is Cc1csc(-n2cn[nH]c2=O)c1.
What is the InChIKey of 4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is AITSCOQZQKFFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS/c1-5-2-6(12-3-5)10-4-8-9-7(10)11/h2-4H,1H3,(H,9,11).
What are the key properties of 4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one?
4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 181.22 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67800712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).