(1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol

C15H21FN4O3S — CID 143101178

IUPAC(1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol
SMILESCNCCc1cn([C@H](CF)[C@H](O)c2ccc(S(C)(=O)=O)cc2)nn1
InChIInChI=1S/C15H21FN4O3S/c1-17-8-7-12-10-20(19-18-12)14(9-16)15(21)11-3-5-13(6-4-11)24(2,22)23/h3-6,10,14-15,17,21H,7-9H2,1-2H3/t14-,15-/m1/s1
InChIKeyDHFDYJZQNXJPTN-HUUCEWRRSA-N
MW356.42 g/mol
LogP0.69
Rot. Bonds8

About (1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol

(1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol (PubChem CID 143101178) has the molecular formula C15H21FN4O3S and a molecular weight of 356.42 g/mol. Its IUPAC name is (1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol
PubChem CID143101178
Molecular FormulaC15H21FN4O3S
Molecular Weight356.42 g/mol
Exact Mass356.13
IUPAC Name(1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol
SMILESCNCCc1cn([C@H](CF)[C@H](O)c2ccc(S(C)(=O)=O)cc2)nn1
InChIInChI=1S/C15H21FN4O3S/c1-17-8-7-12-10-20(19-18-12)14(9-16)15(21)11-3-5-13(6-4-11)24(2,22)23/h3-6,10,14-15,17,21H,7-9H2,1-2H3/t14-,15-/m1/s1
InChIKeyDHFDYJZQNXJPTN-HUUCEWRRSA-N
XLogP0.69
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(4-Methylpyrazol-1-yl)ethylamino]-1-(4-methylsulfonylphenyl)ethanol
CID 72142038
2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine
CID 129313585
[(2R)-1-[4-[2-(methylamino)ethyl]triazol-1-yl]-2-(4-methylsulfanylphenyl)propyl] hypofluorite
CID 129314706
[3-Fluoro-4-[4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]triazol-1-yl]but-2-enyl]carbamic acid
CID 166692261
tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate
CID 166705405
2-(1-Methyltriazol-4-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 107045943
(3-Methyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 114684877
(3-Propyltriazol-4-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 114684878
N-[2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]triazol-4-yl]propan-2-yl]methanesulfonamide
CID 138056486
N-[2-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]ethyl]methanesulfonamide
CID 146077548
N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]methanesulfonamide
CID 146108366
N-[2-[4-[(4-fluorophenyl)-hydroxymethyl]triazol-1-yl]ethyl]ethanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol?
The IUPAC name of (1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol (CID 143101178) is (1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol.
What is the SMILES notation for (1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol?
The canonical SMILES for (1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol is CNCCc1cn([C@H](CF)[C@H](O)c2ccc(S(C)(=O)=O)cc2)nn1.
What is the InChIKey of (1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol?
The InChIKey is DHFDYJZQNXJPTN-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H21FN4O3S/c1-17-8-7-12-10-20(19-18-12)14(9-16)15(21)11-3-5-13(6-4-11)24(2,22)23/h3-6,10,14-15,17,21H,7-9H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol?
(1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol has a molecular weight of 356.42 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3-fluoro-2-[4-[2-(methylamino)ethyl]triazol-1-yl]-1-(4-methylsulfonylphenyl)propan-1-ol is sourced from PubChem (CID 143101178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).