4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole

C15H21N3O2S — CID 97014497

IUPAC4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole
SMILESCC(C)CCS(=O)(=O)[C@H](C)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C15H21N3O2S/c1-12(2)9-10-21(19,20)13(3)15-11-18(17-16-15)14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3/t13-/m1/s1
InChIKeyIJTRBIPQNDOQLE-CYBMUJFWSA-N
MW307.42 g/mol
LogP2.79
Rot. Bonds6

About 4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole

4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole (PubChem CID 97014497) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole.

Molecular Properties

Compound Name4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole
PubChem CID97014497
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole
SMILESCC(C)CCS(=O)(=O)[C@H](C)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C15H21N3O2S/c1-12(2)9-10-21(19,20)13(3)15-11-18(17-16-15)14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3/t13-/m1/s1
InChIKeyIJTRBIPQNDOQLE-CYBMUJFWSA-N
XLogP2.79
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole?
The IUPAC name of 4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole (CID 97014497) is 4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole.
What is the SMILES notation for 4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole?
The canonical SMILES for 4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole is CC(C)CCS(=O)(=O)[C@H](C)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole?
The InChIKey is IJTRBIPQNDOQLE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-12(2)9-10-21(19,20)13(3)15-11-18(17-16-15)14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3/t13-/m1/s1.
What are the key properties of 4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole?
4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole has a molecular weight of 307.42 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole is sourced from PubChem (CID 97014497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).