4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole

C18H19N3S2 — CID 18146636

IUPAC4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCSc1ccc(CSc2nncn2-c2ccc(C)cc2C)cc1
InChIInChI=1S/C18H19N3S2/c1-13-4-9-17(14(2)10-13)21-12-19-20-18(21)23-11-15-5-7-16(22-3)8-6-15/h4-10,12H,11H2,1-3H3
InChIKeyRCMASGSRBQJLCK-UHFFFAOYSA-N
MW341.51 g/mol
LogP4.90
Rot. Bonds5

About 4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole

4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 18146636) has the molecular formula C18H19N3S2 and a molecular weight of 341.51 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID18146636
Molecular FormulaC18H19N3S2
Molecular Weight341.51 g/mol
Exact Mass341.10
IUPAC Name4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCSc1ccc(CSc2nncn2-c2ccc(C)cc2C)cc1
InChIInChI=1S/C18H19N3S2/c1-13-4-9-17(14(2)10-13)21-12-19-20-18(21)23-11-15-5-7-16(22-3)8-6-15/h4-10,12H,11H2,1-3H3
InChIKeyRCMASGSRBQJLCK-UHFFFAOYSA-N
XLogP4.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole
CID 78765150
1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole
CID 100742921
4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 18146446
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole
CID 18293165
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 31679937
4-(2,4-dimethylphenyl)-3-propan-2-ylsulfanyl-1,2,4-triazole
CID 47096118
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 40583459
5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 40658908
5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294405
4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 17437950
5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 40583945
4-(2,4-dimethylphenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 31971974

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole (CID 18146636) is 4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole is CSc1ccc(CSc2nncn2-c2ccc(C)cc2C)cc1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is RCMASGSRBQJLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S2/c1-13-4-9-17(14(2)10-13)21-12-19-20-18(21)23-11-15-5-7-16(22-3)8-6-15/h4-10,12H,11H2,1-3H3.
What are the key properties of 4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole?
4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 341.51 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 18146636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).