4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione

C15H15N3S2 — CID 899576

IUPAC4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-n2c(Cc3cccs3)n[nH]c2=S)c1
InChIInChI=1S/C15H15N3S2/c1-10-5-6-11(2)13(8-10)18-14(16-17-15(18)19)9-12-4-3-7-20-12/h3-8H,9H2,1-2H3,(H,17,19)
InChIKeyCKEXVAZYWXTRRL-UHFFFAOYSA-N
MW301.44 g/mol
LogP4.20
Rot. Bonds3

About 4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione

4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 899576) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID899576
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC Name4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-n2c(Cc3cccs3)n[nH]c2=S)c1
InChIInChI=1S/C15H15N3S2/c1-10-5-6-11(2)13(8-10)18-14(16-17-15(18)19)9-12-4-3-7-20-12/h3-8H,9H2,1-2H3,(H,17,19)
InChIKeyCKEXVAZYWXTRRL-UHFFFAOYSA-N
XLogP4.20
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 54.20
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 4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 899576) is 4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(C)c(-n2c(Cc3cccs3)n[nH]c2=S)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CKEXVAZYWXTRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-10-5-6-11(2)13(8-10)18-14(16-17-15(18)19)9-12-4-3-7-20-12/h3-8H,9H2,1-2H3,(H,17,19).
What are the key properties of 4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 301.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 899576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).