3-[[(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-methoxyethyl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazole

C25H28ClN5O7S2 — CID 158943758

IUPAC3-[[(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-methoxyethyl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazole
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)C[C@@H](OC)c2ccc(Cl)cc2S(C)(=O)=O)nnc1-c1ccn(C)n1
InChIInChI=1S/C25H28ClN5O7S2/c1-30-12-11-18(29-30)25-28-27-23(31(25)24-19(36-2)7-6-8-20(24)37-3)15-40(34,35)14-21(38-4)17-10-9-16(26)13-22(17)39(5,32)33/h6-13,21H,14-15H2,1-5H3/t21-/m1/s1
InChIKeyWAUBZQCGUZJNNE-OAQYLSRUSA-N
MW610.11 g/mol
LogP3.04
Rot. Bonds11

About 3-[[(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-methoxyethyl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazole

3-[[(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-methoxyethyl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazole (PubChem CID 158943758) has the molecular formula C25H28ClN5O7S2 and a molecular weight of 610.11 g/mol. Its IUPAC name is 3-[[(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-methoxyethyl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[[(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-methoxyethyl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazole
PubChem CID158943758
Molecular FormulaC25H28ClN5O7S2
Molecular Weight610.11 g/mol
Exact Mass609.11
IUPAC Name3-[[(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-methoxyethyl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazole
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)C[C@@H](OC)c2ccc(Cl)cc2S(C)(=O)=O)nnc1-c1ccn(C)n1
InChIInChI=1S/C25H28ClN5O7S2/c1-30-12-11-18(29-30)25-28-27-23(31(25)24-19(36-2)7-6-8-20(24)37-3)15-40(34,35)14-21(38-4)17-10-9-16(26)13-22(17)39(5,32)33/h6-13,21H,14-15H2,1-5H3/t21-/m1/s1
InChIKeyWAUBZQCGUZJNNE-OAQYLSRUSA-N
XLogP3.04
TPSA144.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.11
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[2-[4-chloro-2-(dimethylaminosulfanyloxy)phenyl]-2-methoxyethyl]sulfanyl-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine
CID 134558683
5-chloro-2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]pyrimidine-5-carbonitrile
CID 160584510
2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methoxypyrazine
CID 159077583
5-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-2-methyl-1H-pyrazin-4-ium 4-oxide
CID 158393593
(2R)-2-(4-chloro-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide;(2S)-2-(4-chloro-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
CID 146401594
1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134541529
4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine
CID 134543140
3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134541070
(2S)-2-(5-chloro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-hydroxy-N-(2-trimethylsilylethyl)ethanesulfonamide
CID 142359655
(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
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole
CID 161196940
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethanesulfonamide;(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide;(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide;(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 162160763

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-methoxyethyl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazole?
The IUPAC name of 3-[[(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-methoxyethyl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazole (CID 158943758) is 3-[[(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-methoxyethyl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[[(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-methoxyethyl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-[[(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-methoxyethyl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazole is COc1cccc(OC)c1-n1c(CS(=O)(=O)C[C@@H](OC)c2ccc(Cl)cc2S(C)(=O)=O)nnc1-c1ccn(C)n1.
What is the InChIKey of 3-[[(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-methoxyethyl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazole?
The InChIKey is WAUBZQCGUZJNNE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28ClN5O7S2/c1-30-12-11-18(29-30)25-28-27-23(31(25)24-19(36-2)7-6-8-20(24)37-3)15-40(34,35)14-21(38-4)17-10-9-16(26)13-22(17)39(5,32)33/h6-13,21H,14-15H2,1-5H3/t21-/m1/s1.
What are the key properties of 3-[[(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-methoxyethyl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazole?
3-[[(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-methoxyethyl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazole has a molecular weight of 610.11 g/mol, XLogP of 3.04, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(4-chloro-2-methylsulfonylphenyl)-2-methoxyethyl]sulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazole is sourced from PubChem (CID 158943758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).