4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one

C8H9N3OS — CID 146196047

IUPAC4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CCc1cccs1
InChIInChI=1S/C8H9N3OS/c12-8-10-9-6-11(8)4-3-7-2-1-5-13-7/h1-2,5-6H,3-4H2,(H,10,12)
InChIKeySNNPCHHDXPTXJU-UHFFFAOYSA-N
MW195.25 g/mol
LogP0.88
Rot. Bonds3

About 4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one

4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 146196047) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one
PubChem CID146196047
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CCc1cccs1
InChIInChI=1S/C8H9N3OS/c12-8-10-9-6-11(8)4-3-7-2-1-5-13-7/h1-2,5-6H,3-4H2,(H,10,12)
InChIKeySNNPCHHDXPTXJU-UHFFFAOYSA-N
XLogP0.88
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one (CID 146196047) is 4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1CCc1cccs1.
What is the InChIKey of 4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is SNNPCHHDXPTXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c12-8-10-9-6-11(8)4-3-7-2-1-5-13-7/h1-2,5-6H,3-4H2,(H,10,12).
What are the key properties of 4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one?
4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 195.25 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiophen-2-ylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 146196047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).