cyclopropane;[5-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid

C22H28N6O2 — CID 90107650

About cyclopropane;[5-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid

cyclopropane;[5-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid (PubChem CID 90107650) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is cyclopropane;[5-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid.

Molecular Properties

• Compound Name: cyclopropane;[5-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid
• PubChem CID: 90107650
• Molecular Formula: C22H28N6O2
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.23
• IUPAC Name: cyclopropane;[5-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid
• SMILES: C1CC1.CN(C)C1CN(Cc2ccc(-c3cccc4nc(NC(=O)O)nn34)cc2)C1
• InChI: InChI=1S/C19H22N6O2.C3H6/c1-23(2)15-11-24(12-15)10-13-6-8-14(9-7-13)16-4-3-5-17-20-18(21-19(26)27)22-25(16)17;1-2-3-1/h3-9,15H,10-12H2,1-2H3,(H,21,22)(H,26,27);1-3H2
• InChIKey: SHGRXEXEOGVUTF-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 86.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclopropane;[5-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid?

The IUPAC name of cyclopropane;[5-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid (CID 90107650) is cyclopropane;[5-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid.

What is the SMILES notation for cyclopropane;[5-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid?

The canonical SMILES for cyclopropane;[5-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid is C1CC1.CN(C)C1CN(Cc2ccc(-c3cccc4nc(NC(=O)O)nn34)cc2)C1.

What is the InChIKey of cyclopropane;[5-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid?

The InChIKey is SHGRXEXEOGVUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2.C3H6/c1-23(2)15-11-24(12-15)10-13-6-8-14(9-7-13)16-4-3-5-17-20-18(21-19(26)27)22-25(16)17;1-2-3-1/h3-9,15H,10-12H2,1-2H3,(H,21,22)(H,26,27);1-3H2.

What are the key properties of cyclopropane;[5-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid?

cyclopropane;[5-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid has a molecular weight of 408.51 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropane;[5-[4-[[3-(dimethylamino)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid is sourced from PubChem (CID 90107650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).