3-(4-methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole

C15H19N3O2S — CID 3228108

IUPAC3-(4-methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCC3CCCO3)n2C)cc1
InChIInChI=1S/C15H19N3O2S/c1-18-14(11-5-7-12(19-2)8-6-11)16-17-15(18)21-10-13-4-3-9-20-13/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyIVAXLTKFNDCHPK-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.76
Rot. Bonds5

About 3-(4-methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole

3-(4-methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 3228108) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID3228108
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-(4-methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCC3CCCO3)n2C)cc1
InChIInChI=1S/C15H19N3O2S/c1-18-14(11-5-7-12(19-2)8-6-11)16-17-15(18)21-10-13-4-3-9-20-13/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyIVAXLTKFNDCHPK-UHFFFAOYSA-N
XLogP2.76
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(4-methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole (CID 3228108) is 3-(4-methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole is COc1ccc(-c2nnc(SCC3CCCO3)n2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is IVAXLTKFNDCHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-18-14(11-5-7-12(19-2)8-6-11)16-17-15(18)21-10-13-4-3-9-20-13/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
3-(4-methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 305.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 3228108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).