2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine

C22H29N5O6S — CID 158198515

IUPAC2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine
SMILESCOCc1nnc(CS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(OC)cn2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C22H29N5O6S/c1-14(16-10-24-21(33-6)11-23-16)15(2)34(28,29)13-20-26-25-19(12-30-3)27(20)22-17(31-4)8-7-9-18(22)32-5/h7-11,14-15H,12-13H2,1-6H3/t14-,15-/m0/s1
InChIKeyGAQGNJGUMDQKOG-GJZGRUSLSA-N
MW491.57 g/mol
LogP2.34
Rot. Bonds11

About 2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine

2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine (PubChem CID 158198515) has the molecular formula C22H29N5O6S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine.

Molecular Properties

Compound Name2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine
PubChem CID158198515
Molecular FormulaC22H29N5O6S
Molecular Weight491.57 g/mol
Exact Mass491.18
IUPAC Name2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine
SMILESCOCc1nnc(CS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(OC)cn2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C22H29N5O6S/c1-14(16-10-24-21(33-6)11-23-16)15(2)34(28,29)13-20-26-25-19(12-30-3)27(20)22-17(31-4)8-7-9-18(22)32-5/h7-11,14-15H,12-13H2,1-6H3/t14-,15-/m0/s1
InChIKeyGAQGNJGUMDQKOG-GJZGRUSLSA-N
XLogP2.34
TPSA127.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 134524124
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
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 152822057
2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine
CID 149170595
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
2-[(2R,3S)-3-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 159937688
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 122701866
2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 147752249
5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 162056110
(2S,3R)-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(2S,3S)-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(2R,3R)-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;(2R,3S)-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 159720315
2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrazine
CID 158499110
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine?
The IUPAC name of 2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine (CID 158198515) is 2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine.
What is the SMILES notation for 2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine?
The canonical SMILES for 2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine is COCc1nnc(CS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(OC)cn2)n1-c1c(OC)cccc1OC.
What is the InChIKey of 2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine?
The InChIKey is GAQGNJGUMDQKOG-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H29N5O6S/c1-14(16-10-24-21(33-6)11-23-16)15(2)34(28,29)13-20-26-25-19(12-30-3)27(20)22-17(31-4)8-7-9-18(22)32-5/h7-11,14-15H,12-13H2,1-6H3/t14-,15-/m0/s1.
What are the key properties of 2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine?
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine has a molecular weight of 491.57 g/mol, XLogP of 2.34, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine is sourced from PubChem (CID 158198515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).