3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide

C29H37N7O5S — CID 90702619

About 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide

3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide (PubChem CID 90702619) has the molecular formula C29H37N7O5S and a molecular weight of 595.73 g/mol. Its IUPAC name is 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
• PubChem CID: 90702619
• Molecular Formula: C29H37N7O5S
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.26
• IUPAC Name: 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(N3CC(c4cnc(C5CC5)n4C)N=N3)c2)cc(C(C)(C)CO)cc1NS(C)(=O)=O
• InChI: InChI=1S/C29H37N7O5S/c1-17-7-8-19(11-24(17)36-15-23(32-34-36)25-14-30-27(35(25)4)18-9-10-18)28(38)31-21-12-20(29(2,3)16-37)13-22(26(21)41-5)33-42(6,39)40/h7-8,11-14,18,23,33,37H,9-10,15-16H2,1-6H3,(H,31,38)
• InChIKey: JBABQOFGYMQCCB-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 150.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.73
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

The IUPAC name of 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide (CID 90702619) is 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

The canonical SMILES for 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(N3CC(c4cnc(C5CC5)n4C)N=N3)c2)cc(C(C)(C)CO)cc1NS(C)(=O)=O.

What is the InChIKey of 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

The InChIKey is JBABQOFGYMQCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O5S/c1-17-7-8-19(11-24(17)36-15-23(32-34-36)25-14-30-27(35(25)4)18-9-10-18)28(38)31-21-12-20(29(2,3)16-37)13-22(26(21)41-5)33-42(6,39)40/h7-8,11-14,18,23,33,37H,9-10,15-16H2,1-6H3,(H,31,38).

What are the key properties of 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide has a molecular weight of 595.73 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-cyclopropyl-3-methylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-N-[5-(1-hydroxy-2-methylpropan-2-yl)-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide is sourced from PubChem (CID 90702619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).