1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole

C12H15N3O4S2 — CID 167977006

IUPAC1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole
SMILESCS(=O)(=O)CCn1cc(-c2cccc(S(C)(=O)=O)c2)nn1
InChIInChI=1S/C12H15N3O4S2/c1-20(16,17)7-6-15-9-12(13-14-15)10-4-3-5-11(8-10)21(2,18)19/h3-5,8-9H,6-7H2,1-2H3
InChIKeyDCPNWBYDGAGZAJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.39
Rot. Bonds5

About 1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole

1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole (PubChem CID 167977006) has the molecular formula C12H15N3O4S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole
PubChem CID167977006
Molecular FormulaC12H15N3O4S2
Molecular Weight329.40 g/mol
Exact Mass329.05
IUPAC Name1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole
SMILESCS(=O)(=O)CCn1cc(-c2cccc(S(C)(=O)=O)c2)nn1
InChIInChI=1S/C12H15N3O4S2/c1-20(16,17)7-6-15-9-12(13-14-15)10-4-3-5-11(8-10)21(2,18)19/h3-5,8-9H,6-7H2,1-2H3
InChIKeyDCPNWBYDGAGZAJ-UHFFFAOYSA-N
XLogP0.39
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-butyltriazol-4-yl)aniline
CID 123699431
3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline
CID 177458365
2-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]ethanol
CID 172649274
ethane;4-(3-fluorophenyl)-1-propyltriazole
CID 155708968
N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118324699
3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine
CID 164608356
3-[1-(4-aminobutyl)triazol-4-yl]aniline
CID 90433916
1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole
CID 118864180
[4-ethyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396642
1-[1-(2-methylsulfonylethyl)triazol-4-yl]ethanamine
CID 114419540
1-(2-methylsulfonylethyl)-3-phenylpyrazole
CID 66015946
3-amino-1-methyl-5-(3-methylsulfonylphenyl)pyridin-2-one
CID 118022097

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole?
The IUPAC name of 1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole (CID 167977006) is 1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole?
The canonical SMILES for 1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole is CS(=O)(=O)CCn1cc(-c2cccc(S(C)(=O)=O)c2)nn1.
What is the InChIKey of 1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole?
The InChIKey is DCPNWBYDGAGZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S2/c1-20(16,17)7-6-15-9-12(13-14-15)10-4-3-5-11(8-10)21(2,18)19/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole?
1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole has a molecular weight of 329.40 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-4-(3-methylsulfonylphenyl)triazole is sourced from PubChem (CID 167977006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).