3-(3-methylthiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C10H11N3S2 — CID 843493

IUPAC3-(3-methylthiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2sccc2C)n[nH]c1=S
InChIInChI=1S/C10H11N3S2/c1-3-5-13-9(11-12-10(13)14)8-7(2)4-6-15-8/h3-4,6H,1,5H2,2H3,(H,12,14)
InChIKeyXSVDDETUZRLVNZ-UHFFFAOYSA-N
MW237.35 g/mol
LogP3.16
Rot. Bonds3

About 3-(3-methylthiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-(3-methylthiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 843493) has the molecular formula C10H11N3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-(3-methylthiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-methylthiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID843493
Molecular FormulaC10H11N3S2
Molecular Weight237.35 g/mol
Exact Mass237.04
IUPAC Name3-(3-methylthiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2sccc2C)n[nH]c1=S
InChIInChI=1S/C10H11N3S2/c1-3-5-13-9(11-12-10(13)14)8-7(2)4-6-15-8/h3-4,6H,1,5H2,2H3,(H,12,14)
InChIKeyXSVDDETUZRLVNZ-UHFFFAOYSA-N
XLogP3.16
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
CID 2383141
4-Methyl-5-(2-thienylmethyl)-4H-1,2,4-triazole-3-thiol
CID 963093
4-ethyl-5-(5-propylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 4047335
4-Cyclohexyl-5-(2-thienyl)-1,2,4-triazole-3-thiol
CID 2816425
4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
CID 721926
4-(2-methylprop-2-enyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 767260
4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2366372
4-ethyl-5-(5-ethylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 756797
4-ethyl-5-(5-isopropylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 843022
4-butyl-3-(5-ethyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 1767302
4-butyl-3-(5-propan-2-yl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 1767613
4-butyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 1767887

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylthiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-methylthiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 843493) is 3-(3-methylthiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-methylthiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-methylthiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2sccc2C)n[nH]c1=S.
What is the InChIKey of 3-(3-methylthiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XSVDDETUZRLVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S2/c1-3-5-13-9(11-12-10(13)14)8-7(2)4-6-15-8/h3-4,6H,1,5H2,2H3,(H,12,14).
What are the key properties of 3-(3-methylthiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(3-methylthiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 237.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylthiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).