propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H19N5O2 — CID 733075

About propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 733075) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 733075
• Molecular Formula: C18H19N5O2
• Molecular Weight: 337.38 g/mol
• Exact Mass: 337.15
• IUPAC Name: propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@H](c2c[nH]c3ccccc23)n2ncnc2N1
• InChI: InChI=1S/C18H19N5O2/c1-10(2)25-17(24)15-11(3)22-18-20-9-21-23(18)16(15)13-8-19-14-7-5-4-6-12(13)14/h4-10,16,19H,1-3H3,(H,20,21,22)/t16-/m0/s1
• InChIKey: DOEWONQBHJFETP-INIZCTEOSA-N
• XLogP: 3.00
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.38
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 733075) is propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2c[nH]c3ccccc23)n2ncnc2N1.

What is the InChIKey of propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is DOEWONQBHJFETP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-10(2)25-17(24)15-11(3)22-18-20-9-21-23(18)16(15)13-8-19-14-7-5-4-6-12(13)14/h4-10,16,19H,1-3H3,(H,20,21,22)/t16-/m0/s1.

What are the key properties of propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 733075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).