4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-ol

C13H17N3O3S — CID 105082631

IUPAC4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-ol
SMILESCS(=O)(=O)CCCC(O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H17N3O3S/c1-20(18,19)9-5-8-13(17)12-10-14-16(15-12)11-6-3-2-4-7-11/h2-4,6-7,10,13,17H,5,8-9H2,1H3
InChIKeyKJUIRZXVPGMPAA-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.13
Rot. Bonds6

About 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-ol

4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-ol (PubChem CID 105082631) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-ol.

Molecular Properties

Compound Name4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-ol
PubChem CID105082631
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-ol
SMILESCS(=O)(=O)CCCC(O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H17N3O3S/c1-20(18,19)9-5-8-13(17)12-10-14-16(15-12)11-6-3-2-4-7-11/h2-4,6-7,10,13,17H,5,8-9H2,1H3
InChIKeyKJUIRZXVPGMPAA-UHFFFAOYSA-N
XLogP1.13
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-ol?
The IUPAC name of 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-ol (CID 105082631) is 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-ol.
What is the SMILES notation for 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-ol?
The canonical SMILES for 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-ol is CS(=O)(=O)CCCC(O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-ol?
The InChIKey is KJUIRZXVPGMPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-20(18,19)9-5-8-13(17)12-10-14-16(15-12)11-6-3-2-4-7-11/h2-4,6-7,10,13,17H,5,8-9H2,1H3.
What are the key properties of 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-ol?
4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-ol has a molecular weight of 295.36 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-ol is sourced from PubChem (CID 105082631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).