3-(4,5-dimethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

C15H15N3S2 — CID 843914

IUPAC3-(4,5-dimethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-n1c(-c2csc(C)c2C)n[nH]c1=S
InChIInChI=1S/C15H15N3S2/c1-9-6-4-5-7-13(9)18-14(16-17-15(18)19)12-8-20-11(3)10(12)2/h4-8H,1-3H3,(H,17,19)
InChIKeyINFUDCDYHPXJEN-UHFFFAOYSA-N
MW301.44 g/mol
LogP4.58
Rot. Bonds2

About 3-(4,5-dimethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

3-(4,5-dimethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 843914) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 3-(4,5-dimethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4,5-dimethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID843914
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC Name3-(4,5-dimethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-n1c(-c2csc(C)c2C)n[nH]c1=S
InChIInChI=1S/C15H15N3S2/c1-9-6-4-5-7-13(9)18-14(16-17-15(18)19)12-8-20-11(3)10(12)2/h4-8H,1-3H3,(H,17,19)
InChIKeyINFUDCDYHPXJEN-UHFFFAOYSA-N
XLogP4.58
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4,5-dimethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 843914) is 3-(4,5-dimethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4,5-dimethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4,5-dimethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-n1c(-c2csc(C)c2C)n[nH]c1=S.
What is the InChIKey of 3-(4,5-dimethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is INFUDCDYHPXJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-9-6-4-5-7-13(9)18-14(16-17-15(18)19)12-8-20-11(3)10(12)2/h4-8H,1-3H3,(H,17,19).
What are the key properties of 3-(4,5-dimethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(4,5-dimethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 301.44 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).