3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole

C18H19N3OS — CID 7902740

IUPAC3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole
SMILESCOc1cccc(-n2cnnc2SCc2cc(C)ccc2C)c1
InChIInChI=1S/C18H19N3OS/c1-13-7-8-14(2)15(9-13)11-23-18-20-19-12-21(18)16-5-4-6-17(10-16)22-3/h4-10,12H,11H2,1-3H3
InChIKeyOELMTJADWBGWTH-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.19
Rot. Bonds5

About 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole

3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole (PubChem CID 7902740) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole
PubChem CID7902740
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole
SMILESCOc1cccc(-n2cnnc2SCc2cc(C)ccc2C)c1
InChIInChI=1S/C18H19N3OS/c1-13-7-8-14(2)15(9-13)11-23-18-20-19-12-21(18)16-5-4-6-17(10-16)22-3/h4-10,12H,11H2,1-3H3
InChIKeyOELMTJADWBGWTH-UHFFFAOYSA-N
XLogP4.19
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methoxyphenyl)-4-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7903148
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 17456633
6-chloro-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 17398686
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole
CID 18099857
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 35056778
4-(3-chlorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 91150494
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole
CID 2038918
N-(2,3-dimethylphenyl)-2-[[2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 17437938
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799287
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17425915
2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362533
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7902220

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole (CID 7902740) is 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole is COc1cccc(-n2cnnc2SCc2cc(C)ccc2C)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole?
The InChIKey is OELMTJADWBGWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-13-7-8-14(2)15(9-13)11-23-18-20-19-12-21(18)16-5-4-6-17(10-16)22-3/h4-10,12H,11H2,1-3H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole?
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole has a molecular weight of 325.44 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 7902740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).