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

C12H15N3OS — CID 78763771

IUPAC3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CCSc2nncn2C)cc1
InChIInChI=1S/C12H15N3OS/c1-15-9-13-14-12(15)17-8-7-10-3-5-11(16-2)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyOPADFHZJOMKMLJ-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.16
Rot. Bonds5

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

3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 78763771) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID78763771
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CCSc2nncn2C)cc1
InChIInChI=1S/C12H15N3OS/c1-15-9-13-14-12(15)17-8-7-10-3-5-11(16-2)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyOPADFHZJOMKMLJ-UHFFFAOYSA-N
XLogP2.16
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-thiophen-2-ylethyl)-1,2,4-triazole
CID 134010797
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977843
N-[2-(4-methoxyphenyl)ethyl]-9-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]fluorene-9-carboxamide
CID 22891492
4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline
CID 43366334
1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole
CID 112780708
5-[2-(4-methoxyphenyl)ethylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 8685909
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2662526
2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline
CID 60626041
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 40550171
[4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
CID 81304317
3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 131206964
3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7813876

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole (CID 78763771) is 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole is COc1ccc(CCSc2nncn2C)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is OPADFHZJOMKMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-15-9-13-14-12(15)17-8-7-10-3-5-11(16-2)6-4-10/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole?
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 249.34 g/mol, XLogP of 2.16, 5 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]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 78763771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).