5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-methyl-3-phenyl-1,2,4-triazole

C15H21N3O3S — CID 167864784

IUPAC5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-methyl-3-phenyl-1,2,4-triazole
SMILESCOCC(C)CS(=O)(=O)Cc1nc(-c2ccccc2)nn1C
InChIInChI=1S/C15H21N3O3S/c1-12(9-21-3)10-22(19,20)11-14-16-15(17-18(14)2)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyLEFUCMAVNYOYAI-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.68
Rot. Bonds7

About 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-methyl-3-phenyl-1,2,4-triazole

5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-methyl-3-phenyl-1,2,4-triazole (PubChem CID 167864784) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-methyl-3-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-methyl-3-phenyl-1,2,4-triazole
PubChem CID167864784
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-methyl-3-phenyl-1,2,4-triazole
SMILESCOCC(C)CS(=O)(=O)Cc1nc(-c2ccccc2)nn1C
InChIInChI=1S/C15H21N3O3S/c1-12(9-21-3)10-22(19,20)11-14-16-15(17-18(14)2)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyLEFUCMAVNYOYAI-UHFFFAOYSA-N
XLogP1.68
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4H-1,2,4-Triazole, 3-(ethylsulfonyl)-4-methyl-5-phenyl-
CID 3087994
US11072617, Example 224M25
CID 138586234
1H-1,2,4-Triazole, 1-methyl-3-(methylsulfonyl)-5-phenyl-
CID 3073974
1H-1,2,4-Triazole, 1-methyl-5-(methylsulfonyl)-3-phenyl-
CID 3075979
3-(Benzylsulfonylmethyl)-5-phenyl-1,2,4-triazol-4-amine
CID 42630963
3-(2-Methylphenyl)-4-(2-methylprop-2-enyl)-5-(2-methylpropylsulfonyl)-1,2,4-triazole
CID 172434844
1-benzyl-5-(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)-3-phenyl-1H-1,2,4-triazole
CID 72868794
5-[4-(methylsulfonyl)phenyl]-1-propyl-1H-1,2,4-triazole
CID 72858806
1-(4-fluorobenzyl)-3-methyl-5-[2-(phenylsulfonyl)ethyl]-1H-1,2,4-triazole
CID 72899110
3-[5-Methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile
CID 84590862
4-[5-(2,4-Difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl methanesulfonate
CID 57691899
2-[5-(2,4-Difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate
CID 59165293

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-methyl-3-phenyl-1,2,4-triazole?
The IUPAC name of 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-methyl-3-phenyl-1,2,4-triazole (CID 167864784) is 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-methyl-3-phenyl-1,2,4-triazole.
What is the SMILES notation for 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-methyl-3-phenyl-1,2,4-triazole?
The canonical SMILES for 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-methyl-3-phenyl-1,2,4-triazole is COCC(C)CS(=O)(=O)Cc1nc(-c2ccccc2)nn1C.
What is the InChIKey of 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-methyl-3-phenyl-1,2,4-triazole?
The InChIKey is LEFUCMAVNYOYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-12(9-21-3)10-22(19,20)11-14-16-15(17-18(14)2)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3.
What are the key properties of 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-methyl-3-phenyl-1,2,4-triazole?
5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-methyl-3-phenyl-1,2,4-triazole has a molecular weight of 323.42 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-methyl-3-phenyl-1,2,4-triazole is sourced from PubChem (CID 167864784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).