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

C15H15N3S2 — CID 843687

IUPAC4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-n2c(-c3csc(C)c3)n[nH]c2=S)c1
InChIInChI=1S/C15H15N3S2/c1-9-4-5-10(2)13(6-9)18-14(16-17-15(18)19)12-7-11(3)20-8-12/h4-8H,1-3H3,(H,17,19)
InChIKeyNMGABPFUTHIZLC-UHFFFAOYSA-N
MW301.44 g/mol
LogP4.58
Rot. Bonds2

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

4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 843687) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID843687
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC Name4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-n2c(-c3csc(C)c3)n[nH]c2=S)c1
InChIInChI=1S/C15H15N3S2/c1-9-4-5-10(2)13(6-9)18-14(16-17-15(18)19)12-7-11(3)20-8-12/h4-8H,1-3H3,(H,17,19)
InChIKeyNMGABPFUTHIZLC-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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Related Compounds

4-Phenyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 676235
4-(2-methylphenyl)-3-(5-methyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 843520
5-(5-ethyl-3-thienyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843558
4-(3-methylphenyl)-5-(5-methyl-3-thienyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843633
5-(5-ethyl-3-thienyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843656
4-(3-methylphenyl)-3-(5-propan-2-yl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 843897
5-(4,5-dimethyl-3-thienyl)-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 843915
4-Naphthalen-1-yl-5-thiophen-2-ylmethyl-2,4-dihydro-[1,2,4]triazole-3-thione
CID 949744
4-(4-butylphenyl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 1616727
5-methyl-8-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 10266513
5-methyl-8-(thiophen-2-yl)-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865545
5-amino-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 57345537

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 843687) is 4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is Cc1ccc(C)c(-n2c(-c3csc(C)c3)n[nH]c2=S)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NMGABPFUTHIZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-9-4-5-10(2)13(6-9)18-14(16-17-15(18)19)12-7-11(3)20-8-12/h4-8H,1-3H3,(H,17,19).
What are the key properties of 4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-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 4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).