[4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone

C20H21N3O3 — CID 1091493

IUPAC[4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone
SMILESCc1nc(C)n(C[C@H](O)COc2ccc(C(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C20H21N3O3/c1-14-21-15(2)23(22-14)12-18(24)13-26-19-10-8-17(9-11-19)20(25)16-6-4-3-5-7-16/h3-11,18,24H,12-13H2,1-2H3/t18-/m0/s1
InChIKeyTVHOZRUXNBWNSP-SFHVURJKSA-N
MW351.41 g/mol
LogP2.57
Rot. Bonds7

About [4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone

[4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone (PubChem CID 1091493) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is [4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone
PubChem CID1091493
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name[4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone
SMILESCc1nc(C)n(C[C@H](O)COc2ccc(C(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C20H21N3O3/c1-14-21-15(2)23(22-14)12-18(24)13-26-19-10-8-17(9-11-19)20(25)16-6-4-3-5-7-16/h3-11,18,24H,12-13H2,1-2H3/t18-/m0/s1
InChIKeyTVHOZRUXNBWNSP-SFHVURJKSA-N
XLogP2.57
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone with MolForge

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Related Compounds

[4-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 1091494
N-[4-[(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 973812
chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate
CID 66916242
[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 2126667
chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone
CID 158757358
1-(3,5-dimethylpyrazol-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 15943427
4-[2-hydroxy-3-(5-methyltetrazol-2-yl)propoxy]benzoic acid
CID 139351628
4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 40563095
ethane;[4-(2-ethylbutoxy)phenyl]-phenylmethanone
CID 143798927
[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 3954727
[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 2147530
1-[4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 4919023

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone (CID 1091493) is [4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone is Cc1nc(C)n(C[C@H](O)COc2ccc(C(=O)c3ccccc3)cc2)n1.
What is the InChIKey of [4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone?
The InChIKey is TVHOZRUXNBWNSP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14-21-15(2)23(22-14)12-18(24)13-26-19-10-8-17(9-11-19)20(25)16-6-4-3-5-7-16/h3-11,18,24H,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of [4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone?
[4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone has a molecular weight of 351.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 1091493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).