(3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-4-(5-methylpyrimidin-2-yl)butan-1-ol

C25H29N5O6S — CID 159080912

About (3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-4-(5-methylpyrimidin-2-yl)butan-1-ol

(3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-4-(5-methylpyrimidin-2-yl)butan-1-ol (PubChem CID 159080912) has the molecular formula C25H29N5O6S and a molecular weight of 527.60 g/mol. Its IUPAC name is (3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-4-(5-methylpyrimidin-2-yl)butan-1-ol.

Molecular Properties

• Compound Name: (3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-4-(5-methylpyrimidin-2-yl)butan-1-ol
• PubChem CID: 159080912
• Molecular Formula: C25H29N5O6S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.18
• IUPAC Name: (3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-4-(5-methylpyrimidin-2-yl)butan-1-ol
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](CCO)Cc2ncc(C)cn2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C25H29N5O6S/c1-16-13-26-22(27-14-16)12-18(10-11-31)37(32,33)15-23-28-29-25(21-9-8-17(2)36-21)30(23)24-19(34-3)6-5-7-20(24)35-4/h5-9,13-14,18,31H,10-12,15H2,1-4H3/t18-/m1/s1
• InChIKey: VWEVUDRTFRGKTP-GOSISDBHSA-N
• XLogP: 2.86
• TPSA: 142.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-4-(5-methylpyrimidin-2-yl)butan-1-ol?

The IUPAC name of (3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-4-(5-methylpyrimidin-2-yl)butan-1-ol (CID 159080912) is (3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-4-(5-methylpyrimidin-2-yl)butan-1-ol.

What is the SMILES notation for (3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-4-(5-methylpyrimidin-2-yl)butan-1-ol?

The canonical SMILES for (3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-4-(5-methylpyrimidin-2-yl)butan-1-ol is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](CCO)Cc2ncc(C)cn2)nnc1-c1ccc(C)o1.

What is the InChIKey of (3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-4-(5-methylpyrimidin-2-yl)butan-1-ol?

The InChIKey is VWEVUDRTFRGKTP-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29N5O6S/c1-16-13-26-22(27-14-16)12-18(10-11-31)37(32,33)15-23-28-29-25(21-9-8-17(2)36-21)30(23)24-19(34-3)6-5-7-20(24)35-4/h5-9,13-14,18,31H,10-12,15H2,1-4H3/t18-/m1/s1.

What are the key properties of (3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-4-(5-methylpyrimidin-2-yl)butan-1-ol?

(3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-4-(5-methylpyrimidin-2-yl)butan-1-ol has a molecular weight of 527.60 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-4-(5-methylpyrimidin-2-yl)butan-1-ol is sourced from PubChem (CID 159080912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).