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

C20H23N3O3S — CID 52714096

IUPAC3-[(2,5-dimethylphenyl)methylsulfonyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole
SMILESCCn1c(-c2ccccc2OC)nnc1S(=O)(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C20H23N3O3S/c1-5-23-19(17-8-6-7-9-18(17)26-4)21-22-20(23)27(24,25)13-16-12-14(2)10-11-15(16)3/h6-12H,5,13H2,1-4H3
InChIKeyKZDUAVLAMVDOKS-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.56
Rot. Bonds6

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

3-[(2,5-dimethylphenyl)methylsulfonyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole (PubChem CID 52714096) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methylsulfonyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methylsulfonyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole
PubChem CID52714096
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name3-[(2,5-dimethylphenyl)methylsulfonyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole
SMILESCCn1c(-c2ccccc2OC)nnc1S(=O)(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C20H23N3O3S/c1-5-23-19(17-8-6-7-9-18(17)26-4)21-22-20(23)27(24,25)13-16-12-14(2)10-11-15(16)3/h6-12H,5,13H2,1-4H3
InChIKeyKZDUAVLAMVDOKS-UHFFFAOYSA-N
XLogP3.56
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfonyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfonyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole (CID 52714096) is 3-[(2,5-dimethylphenyl)methylsulfonyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methylsulfonyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methylsulfonyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole is CCn1c(-c2ccccc2OC)nnc1S(=O)(=O)Cc1cc(C)ccc1C.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methylsulfonyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole?
The InChIKey is KZDUAVLAMVDOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-5-23-19(17-8-6-7-9-18(17)26-4)21-22-20(23)27(24,25)13-16-12-14(2)10-11-15(16)3/h6-12H,5,13H2,1-4H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methylsulfonyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole?
3-[(2,5-dimethylphenyl)methylsulfonyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole has a molecular weight of 385.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methylsulfonyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 52714096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).