(3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one

C15H19N3O4S — CID 152860620

IUPAC(3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one
SMILESC[C@@](CCn1cc(-c2ccccc2)nn1)(C(=O)CO)S(C)(=O)=O
InChIInChI=1S/C15H19N3O4S/c1-15(14(20)11-19,23(2,21)22)8-9-18-10-13(16-17-18)12-6-4-3-5-7-12/h3-7,10,19H,8-9,11H2,1-2H3/t15-/m1/s1
InChIKeyTXLNUHAKWOBPOR-OAHLLOKOSA-N
MW337.40 g/mol
LogP0.70
Rot. Bonds7

About (3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one

(3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one (PubChem CID 152860620) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is (3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one.

Molecular Properties

Compound Name(3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one
PubChem CID152860620
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name(3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one
SMILESC[C@@](CCn1cc(-c2ccccc2)nn1)(C(=O)CO)S(C)(=O)=O
InChIInChI=1S/C15H19N3O4S/c1-15(14(20)11-19,23(2,21)22)8-9-18-10-13(16-17-18)12-6-4-3-5-7-12/h3-7,10,19H,8-9,11H2,1-2H3/t15-/m1/s1
InChIKeyTXLNUHAKWOBPOR-OAHLLOKOSA-N
XLogP0.70
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid
CID 70817707
4,4,6,6-tetramethyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-ol
CID 123339748
(2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid
CID 175283296
(2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid
CID 70817818
1-(2-methoxyethyl)-4-phenyltriazole
CID 50852603
2-phenyl-1,3-bis(4-phenyltriazol-1-yl)propan-2-ol
CID 137350411
N-hydroxy-2-methyl-2-methylsulfonyl-4-[2-oxo-4-[4-[1-(pyridin-4-ylmethyl)triazol-4-yl]phenyl]-1-pyridinyl]butanamide
CID 167459027
3-(4-phenyltriazol-1-yl)propan-1-amine;hydrochloride
CID 86262386
1-[2-(4-phenyltriazol-1-yl)ethyl]cyclopropan-1-ol
CID 166251756
tert-butyl N-[(2S,3S)-3-methyl-1-(4-phenyltriazol-1-yl)pentan-2-yl]carbamate
CID 102137466
5-methoxy-N-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-carboxamide
CID 146152132
1-(azetidin-3-ylmethyl)-4-phenyltriazole
CID 86262228

Frequently Asked Questions

What is the IUPAC name of (3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one?
The IUPAC name of (3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one (CID 152860620) is (3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one.
What is the SMILES notation for (3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one?
The canonical SMILES for (3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one is C[C@@](CCn1cc(-c2ccccc2)nn1)(C(=O)CO)S(C)(=O)=O.
What is the InChIKey of (3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one?
The InChIKey is TXLNUHAKWOBPOR-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-15(14(20)11-19,23(2,21)22)8-9-18-10-13(16-17-18)12-6-4-3-5-7-12/h3-7,10,19H,8-9,11H2,1-2H3/t15-/m1/s1.
What are the key properties of (3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one?
(3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one has a molecular weight of 337.40 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-hydroxy-3-methyl-3-methylsulfonyl-5-(4-phenyltriazol-1-yl)pentan-2-one is sourced from PubChem (CID 152860620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).