5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine

C19H26ClN7O3S — CID 160800134

About 5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine

5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine (PubChem CID 160800134) has the molecular formula C19H26ClN7O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is 5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine.

Molecular Properties

• Compound Name: 5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
• PubChem CID: 160800134
• Molecular Formula: C19H26ClN7O3S
• Molecular Weight: 467.98 g/mol
• Exact Mass: 467.15
• IUPAC Name: 5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
• SMILES: COC[C@H](C)n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1-c1ccn(C)n1
• InChI: InChI=1S/C19H26ClN7O3S/c1-12(10-30-5)27-17(23-24-19(27)16-6-7-26(4)25-16)11-31(28,29)14(3)13(2)18-21-8-15(20)9-22-18/h6-9,12-14H,10-11H2,1-5H3/t12-,13-,14-/m0/s1
• InChIKey: SCYUBSCJIYNQCZ-IHRRRGAJSA-N
• XLogP: 2.44
• TPSA: 117.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.98
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The IUPAC name of 5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine (CID 160800134) is 5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine.

What is the SMILES notation for 5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The canonical SMILES for 5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine is COC[C@H](C)n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1-c1ccn(C)n1.

What is the InChIKey of 5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The InChIKey is SCYUBSCJIYNQCZ-IHRRRGAJSA-N. The full InChI is InChI=1S/C19H26ClN7O3S/c1-12(10-30-5)27-17(23-24-19(27)16-6-7-26(4)25-16)11-31(28,29)14(3)13(2)18-21-8-15(20)9-22-18/h6-9,12-14H,10-11H2,1-5H3/t12-,13-,14-/m0/s1.

What are the key properties of 5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine has a molecular weight of 467.98 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine is sourced from PubChem (CID 160800134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).