3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole

C19H21N3OS — CID 40550171

IUPAC3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCOc1ccc(CCSc2nnc(C)n2-c2ccccc2C)cc1
InChIInChI=1S/C19H21N3OS/c1-14-6-4-5-7-18(14)22-15(2)20-21-19(22)24-13-12-16-8-10-17(23-3)11-9-16/h4-11H,12-13H2,1-3H3
InChIKeyNPFONJJKFIALPM-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.23
Rot. Bonds6

About 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole

3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 40550171) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID40550171
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCOc1ccc(CCSc2nnc(C)n2-c2ccccc2C)cc1
InChIInChI=1S/C19H21N3OS/c1-14-6-4-5-7-18(14)22-15(2)20-21-19(22)24-13-12-16-8-10-17(23-3)11-9-16/h4-11H,12-13H2,1-3H3
InChIKeyNPFONJJKFIALPM-UHFFFAOYSA-N
XLogP4.23
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(4-methoxyphenyl)ethylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 8685909
N-(4-methoxyphenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 25309325
3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 60558736
3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 42798487
3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 7207739
3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 86815189
3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 41425745
4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole
CID 18207771
4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 60601967
3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 16577944
3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 84603971
4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 3314275

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole (CID 40550171) is 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole is COc1ccc(CCSc2nnc(C)n2-c2ccccc2C)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is NPFONJJKFIALPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-14-6-4-5-7-18(14)22-15(2)20-21-19(22)24-13-12-16-8-10-17(23-3)11-9-16/h4-11H,12-13H2,1-3H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 339.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 40550171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).