5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole

C18H19N3OS — CID 8634798

IUPAC5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1ccc(CSc2n[nH]c(COc3ccccc3C)n2)cc1
InChIInChI=1S/C18H19N3OS/c1-13-7-9-15(10-8-13)12-23-18-19-17(20-21-18)11-22-16-6-4-3-5-14(16)2/h3-10H,11-12H2,1-2H3,(H,19,20,21)
InChIKeyXDHOSGZGVGJGHG-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.29
Rot. Bonds6

About 5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 8634798) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID8634798
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1ccc(CSc2n[nH]c(COc3ccccc3C)n2)cc1
InChIInChI=1S/C18H19N3OS/c1-13-7-9-15(10-8-13)12-23-18-19-17(20-21-18)11-22-16-6-4-3-5-14(16)2/h3-10H,11-12H2,1-2H3,(H,19,20,21)
InChIKeyXDHOSGZGVGJGHG-UHFFFAOYSA-N
XLogP4.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7878885
N-benzyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634955
2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8634972
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole
CID 91679097
1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8634813
3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-methylphenyl)methyl]-1H-1,2,4-triazole
CID 91679091
5-[(2-methylphenoxy)methyl]-3-(2-methylphenyl)-1H-1,2,4-triazole
CID 918344
5-[(4-chlorophenoxy)methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 29316799
2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 8634809
N-(3-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4803483
N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8893357
N-(2-cyanoethyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634792

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 8634798) is 5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole is Cc1ccc(CSc2n[nH]c(COc3ccccc3C)n2)cc1.
What is the InChIKey of 5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is XDHOSGZGVGJGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-13-7-9-15(10-8-13)12-23-18-19-17(20-21-18)11-22-16-6-4-3-5-14(16)2/h3-10H,11-12H2,1-2H3,(H,19,20,21).
What are the key properties of 5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 325.44 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 8634798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).