3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole

C18H19N3O2S — CID 35056778

IUPAC3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
SMILESCOc1ccc(OC)c(CSc2nncn2-c2ccccc2C)c1
InChIInChI=1S/C18H19N3O2S/c1-13-6-4-5-7-16(13)21-12-19-20-18(21)24-11-14-10-15(22-2)8-9-17(14)23-3/h4-10,12H,11H2,1-3H3
InChIKeyNKJONZZWCDNSTE-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.89
Rot. Bonds6

About 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole

3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 35056778) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID35056778
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
SMILESCOc1ccc(OC)c(CSc2nncn2-c2ccccc2C)c1
InChIInChI=1S/C18H19N3O2S/c1-13-6-4-5-7-16(13)21-12-19-20-18(21)24-11-14-10-15(22-2)8-9-17(14)23-3/h4-10,12H,11H2,1-3H3
InChIKeyNKJONZZWCDNSTE-UHFFFAOYSA-N
XLogP3.89
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
CID 40623222
7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7262981
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41424645
4-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815503
5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 8944164
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole
CID 7902740
4-(2-methylphenyl)-3-(2-naphthalen-2-yloxyethylsulfanyl)-1,2,4-triazole
CID 46410896
1-(2,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4815504
4-(2-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 84603816
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 112778095
3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 46483943
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 112778089

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole (CID 35056778) is 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole is COc1ccc(OC)c(CSc2nncn2-c2ccccc2C)c1.
What is the InChIKey of 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is NKJONZZWCDNSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-13-6-4-5-7-16(13)21-12-19-20-18(21)24-11-14-10-15(22-2)8-9-17(14)23-3/h4-10,12H,11H2,1-3H3.
What are the key properties of 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 341.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 35056778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).