(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol

C24H28N6O6S — CID 148741342

IUPAC(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol
SMILESCOc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](O)c3cn(C)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H28N6O6S/c1-15(23(31)17-12-29(2)14-25-17)37(32,33)13-20-27-28-24(16-8-6-11-21(26-16)36-5)30(20)22-18(34-3)9-7-10-19(22)35-4/h6-12,14-15,23,31H,13H2,1-5H3/t15-,23-/m0/s1
InChIKeyOCXAHJCFWCACET-WNSKOXEYSA-N
MW528.59 g/mol
LogP2.13
Rot. Bonds10

About (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol

(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol (PubChem CID 148741342) has the molecular formula C24H28N6O6S and a molecular weight of 528.59 g/mol. Its IUPAC name is (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol
PubChem CID148741342
Molecular FormulaC24H28N6O6S
Molecular Weight528.59 g/mol
Exact Mass528.18
IUPAC Name(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol
SMILESCOc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](O)c3cn(C)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H28N6O6S/c1-15(23(31)17-12-29(2)14-25-17)37(32,33)13-20-27-28-24(16-8-6-11-21(26-16)36-5)30(20)22-18(34-3)9-7-10-19(22)35-4/h6-12,14-15,23,31H,13H2,1-5H3/t15-,23-/m0/s1
InChIKeyOCXAHJCFWCACET-WNSKOXEYSA-N
XLogP2.13
TPSA143.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol with MolForge

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Related Compounds

(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(3-methoxy-5-methylpyrazin-2-yl)propan-1-ol
CID 157441706
2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-fluoropyrimidine
CID 159461139
2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1S,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine
CID 159624574
2-[5-[[(1S,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;2-[5-[[(1R,2R)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine;bis(2-[5-[[(1R,2S)-1-cyclobutyl-1-methoxypropan-2-yl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-6-methoxypyridine)
CID 159624570
(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-fluoro-2-pyridinyl)ethanol
CID 158101779
2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 157333897
(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propan-1-ol
CID 147770259
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 149361448
(1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(4-fluorophenyl)ethanol
CID 161170458
(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-[[4-(2-methoxy-6-methylphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol
CID 159174105
4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile
CID 159973319
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrazine
CID 158841651

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol?
The IUPAC name of (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol (CID 148741342) is (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol.
What is the SMILES notation for (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol?
The canonical SMILES for (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol is COc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](O)c3cn(C)cn3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol?
The InChIKey is OCXAHJCFWCACET-WNSKOXEYSA-N. The full InChI is InChI=1S/C24H28N6O6S/c1-15(23(31)17-12-29(2)14-25-17)37(32,33)13-20-27-28-24(16-8-6-11-21(26-16)36-5)30(20)22-18(34-3)9-7-10-19(22)35-4/h6-12,14-15,23,31H,13H2,1-5H3/t15-,23-/m0/s1.
What are the key properties of (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol?
(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol has a molecular weight of 528.59 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(1-methylimidazol-4-yl)propan-1-ol is sourced from PubChem (CID 148741342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).