2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine

C25H28N6O4S — CID 149170595

IUPAC2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine
SMILESCOc1ccnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(C)cn2)nnc1-c1ccccc1
InChIInChI=1S/C25H28N6O4S/c1-16-13-28-20(14-27-16)17(2)18(3)36(32,33)15-22-29-30-24(19-9-7-6-8-10-19)31(22)23-21(34-4)11-12-26-25(23)35-5/h6-14,17-18H,15H2,1-5H3/t17-,18-/m0/s1
InChIKeyWYZCCOOYTFUJAG-ROUUACIJSA-N
MW508.60 g/mol
LogP3.55
Rot. Bonds9

About 2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine

2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine (PubChem CID 149170595) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine.

Molecular Properties

Compound Name2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine
PubChem CID149170595
Molecular FormulaC25H28N6O4S
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC Name2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine
SMILESCOc1ccnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(C)cn2)nnc1-c1ccccc1
InChIInChI=1S/C25H28N6O4S/c1-16-13-28-20(14-27-16)17(2)18(3)36(32,33)15-22-29-30-24(19-9-7-6-8-10-19)31(22)23-21(34-4)11-12-26-25(23)35-5/h6-14,17-18H,15H2,1-5H3/t17-,18-/m0/s1
InChIKeyWYZCCOOYTFUJAG-ROUUACIJSA-N
XLogP3.55
TPSA121.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine with MolForge

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Related Compounds

5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 158917540
5-chloro-2-[(2S,3R)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 158660042
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 152822057
(1S,2R)-1-(5-chloropyrimidin-2-yl)-2-[[4-(2,4-dimethoxy-3-pyridinyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol
CID 158066012
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-[(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-[[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine
CID 158198515
4,6-dimethoxy-5-[3-[[(1S,2S)-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]pyrimidine
CID 147399002
4,6-dimethoxy-5-[3-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-pyridin-2-yl-1,2,4-triazol-4-yl]pyrimidine
CID 147315770
(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 134533681
2-[(2R,3S)-3-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 159937688
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[(3S)-oxan-3-yl]-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrazine
CID 158677213

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine?
The IUPAC name of 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) is 2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine.
What is the SMILES notation for 2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine?
The canonical SMILES for 2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine is COc1ccnc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2cnc(C)cn2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine?
The InChIKey is WYZCCOOYTFUJAG-ROUUACIJSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-16-13-28-20(14-27-16)17(2)18(3)36(32,33)15-22-29-30-24(19-9-7-6-8-10-19)31(22)23-21(34-4)11-12-26-25(23)35-5/h6-14,17-18H,15H2,1-5H3/t17-,18-/m0/s1.
What are the key properties of 2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine?
2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine has a molecular weight of 508.60 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-[[4-(2,4-dimethoxy-3-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrazine is sourced from PubChem (CID 149170595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).