4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one

C10H11N3OS — CID 129396692

IUPAC4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(Cc2cccs2)n[nH]c1=O
InChIInChI=1S/C10H11N3OS/c1-2-5-13-9(11-12-10(13)14)7-8-4-3-6-15-8/h2-4,6H,1,5,7H2,(H,12,14)
InChIKeyRMVXXNCKPXYYSM-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.41
Rot. Bonds4

About 4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one

4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 129396692) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID129396692
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(Cc2cccs2)n[nH]c1=O
InChIInChI=1S/C10H11N3OS/c1-2-5-13-9(11-12-10(13)14)7-8-4-3-6-15-8/h2-4,6H,1,5,7H2,(H,12,14)
InChIKeyRMVXXNCKPXYYSM-UHFFFAOYSA-N
XLogP1.41
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one (CID 129396692) is 4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one is C=CCn1c(Cc2cccs2)n[nH]c1=O.
What is the InChIKey of 4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is RMVXXNCKPXYYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-2-5-13-9(11-12-10(13)14)7-8-4-3-6-15-8/h2-4,6H,1,5,7H2,(H,12,14).
What are the key properties of 4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one?
4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 221.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 129396692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).