3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole

C12H15N3O3S — CID 47217757

IUPAC3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole
SMILESCCOc1ccccc1CS(=O)(=O)c1nncn1C
InChIInChI=1S/C12H15N3O3S/c1-3-18-11-7-5-4-6-10(11)8-19(16,17)12-14-13-9-15(12)2/h4-7,9H,3,8H2,1-2H3
InChIKeyVQPFVIKVPOUGRX-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.19
Rot. Bonds5

About 3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole

3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole (PubChem CID 47217757) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole
PubChem CID47217757
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole
SMILESCCOc1ccccc1CS(=O)(=O)c1nncn1C
InChIInChI=1S/C12H15N3O3S/c1-3-18-11-7-5-4-6-10(11)8-19(16,17)12-14-13-9-15(12)2/h4-7,9H,3,8H2,1-2H3
InChIKeyVQPFVIKVPOUGRX-UHFFFAOYSA-N
XLogP1.19
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55202283
1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine
CID 90592429
3-(2-ethoxyphenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide
CID 55493215
1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64648545
2-[(2-ethoxyphenyl)methylsulfonyl]-3H-imidazo[4,5-c]pyridine
CID 67907088
2-ethoxy-6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
CID 63329108
N-[(2-ethoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 61214849
1-(2-ethoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 63001857
N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide
CID 61355366
4-ethoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]naphthalene-1-sulfonamide
CID 60579200
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 47186046
2-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylethanesulfonamide
CID 107651171

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole (CID 47217757) is 3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole is CCOc1ccccc1CS(=O)(=O)c1nncn1C.
What is the InChIKey of 3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole?
The InChIKey is VQPFVIKVPOUGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-3-18-11-7-5-4-6-10(11)8-19(16,17)12-14-13-9-15(12)2/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole?
3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole has a molecular weight of 281.34 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxyphenyl)methylsulfonyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 47217757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).