(1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen

C21H28N6O3S — CID 142353916

About (1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen

(1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen (PubChem CID 142353916) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is (1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: (1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen
• PubChem CID: 142353916
• Molecular Formula: C21H28N6O3S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.19
• IUPAC Name: (1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen
• SMILES: CO[C@H](c1ncc(C)cn1)C(C)S(=O)(=O)Nc1nnc(-c2ccccc2)n1C1(C)CC1.[H][H]
• InChI: InChI=1S/C21H26N6O3S.H2/c1-14-12-22-18(23-13-14)17(30-4)15(2)31(28,29)26-20-25-24-19(16-8-6-5-7-9-16)27(20)21(3)10-11-21;/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,25,26);1H/t15?,17-;/m0./s1
• InChIKey: RKRSAHXFFSZCRL-RAOUYDSVSA-N
• XLogP: 3.32
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen?

The IUPAC name of (1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen (CID 142353916) is (1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen.

What is the SMILES notation for (1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen?

The canonical SMILES for (1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen is CO[C@H](c1ncc(C)cn1)C(C)S(=O)(=O)Nc1nnc(-c2ccccc2)n1C1(C)CC1.[H][H].

What is the InChIKey of (1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen?

The InChIKey is RKRSAHXFFSZCRL-RAOUYDSVSA-N. The full InChI is InChI=1S/C21H26N6O3S.H2/c1-14-12-22-18(23-13-14)17(30-4)15(2)31(28,29)26-20-25-24-19(16-8-6-5-7-9-16)27(20)21(3)10-11-21;/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,25,26);1H/t15?,17-;/m0./s1.

What are the key properties of (1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen?

(1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen has a molecular weight of 444.56 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen is sourced from PubChem (CID 142353916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).