4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole

C13H17N3O2S — CID 115395713

IUPAC4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H17N3O2S/c1-10(2)8-16-9-14-15-13(16)11-4-6-12(7-5-11)19(3,17)18/h4-7,9-10H,8H2,1-3H3
InChIKeyOVGKSGTUXZDTJW-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.00
Rot. Bonds4

About 4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole

4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole (PubChem CID 115395713) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole
PubChem CID115395713
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole
SMILESCC(C)Cn1cnnc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H17N3O2S/c1-10(2)8-16-9-14-15-13(16)11-4-6-12(7-5-11)19(3,17)18/h4-7,9-10H,8H2,1-3H3
InChIKeyOVGKSGTUXZDTJW-UHFFFAOYSA-N
XLogP2.00
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395668
3-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395624
3-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113301392
3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113397407
[4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115397153
3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395591
4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole
CID 115395672
3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395694
3-[4-bromo-3-(trifluoromethyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115395749
4-(2-methylpropyl)-3-(5-methylthiophen-2-yl)-1,2,4-triazole
CID 115395669
4-(2-methylpropyl)-3-(1-methylpyrazol-3-yl)-1,2,4-triazole
CID 103123745
1-(2-methylpropyl)-3-(4-methylsulfonylphenyl)pyrazol-4-amine
CID 83217262

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole?
The IUPAC name of 4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole (CID 115395713) is 4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole is CC(C)Cn1cnnc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole?
The InChIKey is OVGKSGTUXZDTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10(2)8-16-9-14-15-13(16)11-4-6-12(7-5-11)19(3,17)18/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole?
4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole has a molecular weight of 279.37 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole is sourced from PubChem (CID 115395713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).