2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol

C12H15N3O3S — CID 115835918

IUPAC2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol
SMILESCC(C(O)c1cnnn1-c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C12H15N3O3S/c1-9(19(2,17)18)12(16)11-8-13-14-15(11)10-6-4-3-5-7-10/h3-9,12,16H,1-2H3
InChIKeyXRSXDYURNOTYLS-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.73
Rot. Bonds4

About 2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol

2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol (PubChem CID 115835918) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol
PubChem CID115835918
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol
SMILESCC(C(O)c1cnnn1-c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C12H15N3O3S/c1-9(19(2,17)18)12(16)11-8-13-14-15(11)10-6-4-3-5-7-10/h3-9,12,16H,1-2H3
InChIKeyXRSXDYURNOTYLS-UHFFFAOYSA-N
XLogP0.73
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-phenyltriazol-4-yl)-pyridazin-4-ylmethanol
CID 105128605
2-methoxy-1-(3-phenyltriazol-4-yl)propan-1-amine
CID 114688531
tert-butyl 2-(3-phenyltriazol-4-yl)propanoate
CID 114690012
1-[3-(3-chlorophenyl)triazol-4-yl]ethanol
CID 117167214
2-(dimethylamino)-2-methyl-1-(3-phenyltriazol-4-yl)propan-1-ol
CID 114686558
(2-chlorophenyl)-(3-phenyltriazol-4-yl)methanol
CID 114684777
2-(2-methylphenyl)-1-(3-phenyltriazol-4-yl)ethanol
CID 114686363
(3-methoxyphenyl)-(3-phenyltriazol-4-yl)methanol
CID 114684694
(3-chloro-4-iodophenyl)-(3-phenyltriazol-4-yl)methanol
CID 103217123
(3,4-difluorophenyl)-(3-phenyltriazol-4-yl)methanol
CID 114684827
(3-fluorophenyl)-(3-phenyltriazol-4-yl)methanol
CID 114684808
1-(3-phenyltriazol-4-yl)-2-pyridin-4-ylethanol
CID 114686391

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol?
The IUPAC name of 2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol (CID 115835918) is 2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol.
What is the SMILES notation for 2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol?
The canonical SMILES for 2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol is CC(C(O)c1cnnn1-c1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol?
The InChIKey is XRSXDYURNOTYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-9(19(2,17)18)12(16)11-8-13-14-15(11)10-6-4-3-5-7-10/h3-9,12,16H,1-2H3.
What are the key properties of 2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol?
2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol has a molecular weight of 281.34 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol is sourced from PubChem (CID 115835918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).