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

C9H11N3OS — CID 2824789

IUPAC4-propyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(-c2cccs2)n[nH]c1=O
InChIInChI=1S/C9H11N3OS/c1-2-5-12-8(10-11-9(12)13)7-4-3-6-14-7/h3-4,6H,2,5H2,1H3,(H,11,13)
InChIKeyHSAWFSYRDUQPOC-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.71
Rot. Bonds3

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

4-propyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 2824789) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-propyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-propyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one
PubChem CID2824789
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name4-propyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(-c2cccs2)n[nH]c1=O
InChIInChI=1S/C9H11N3OS/c1-2-5-12-8(10-11-9(12)13)7-4-3-6-14-7/h3-4,6H,2,5H2,1H3,(H,11,13)
InChIKeyHSAWFSYRDUQPOC-UHFFFAOYSA-N
XLogP1.71
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-propyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one (CID 2824789) is 4-propyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-propyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-propyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one is CCCn1c(-c2cccs2)n[nH]c1=O.
What is the InChIKey of 4-propyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is HSAWFSYRDUQPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-2-5-12-8(10-11-9(12)13)7-4-3-6-14-7/h3-4,6H,2,5H2,1H3,(H,11,13).
What are the key properties of 4-propyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one?
4-propyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 209.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-thiophen-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2824789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).