4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole

C12H15N3S — CID 78765150

IUPAC4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole
SMILESCCSc1nncn1-c1ccc(C)cc1C
InChIInChI=1S/C12H15N3S/c1-4-16-12-14-13-8-15(12)11-6-5-9(2)7-10(11)3/h5-8H,4H2,1-3H3
InChIKeyQOKGENPZYZJBFT-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.00
Rot. Bonds3

About 4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole

4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole (PubChem CID 78765150) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole
PubChem CID78765150
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole
SMILESCCSc1nncn1-c1ccc(C)cc1C
InChIInChI=1S/C12H15N3S/c1-4-16-12-14-13-8-15(12)11-6-5-9(2)7-10(11)3/h5-8H,4H2,1-3H3
InChIKeyQOKGENPZYZJBFT-UHFFFAOYSA-N
XLogP3.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole
CID 47096118
4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 18146636
4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 18146446
4-(2,4-dimethylphenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 31971974
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 40583843
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol
CID 110885129
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40583670
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 40583457
1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole
CID 100742921
N-(2,6-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583799
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583448
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 78764879

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole (CID 78765150) is 4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole is CCSc1nncn1-c1ccc(C)cc1C.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole?
The InChIKey is QOKGENPZYZJBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-4-16-12-14-13-8-15(12)11-6-5-9(2)7-10(11)3/h5-8H,4H2,1-3H3.
What are the key properties of 4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole?
4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole has a molecular weight of 233.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 78765150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).