N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide

C21H21N5O — CID 136721682

About N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide

N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide (PubChem CID 136721682) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
• PubChem CID: 136721682
• Molecular Formula: C21H21N5O
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.17
• IUPAC Name: N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
• SMILES: CCC(=O)Nc1nc2n(n1)[C@H](c1ccc(C)cc1)C=C(c1ccccc1)N2
• InChI: InChI=1S/C21H21N5O/c1-3-19(27)23-20-24-21-22-17(15-7-5-4-6-8-15)13-18(26(21)25-20)16-11-9-14(2)10-12-16/h4-13,18H,3H2,1-2H3,(H2,22,23,24,25,27)/t18-/m0/s1
• InChIKey: YSXBNMQHVZAPJY-SFHVURJKSA-N
• XLogP: 3.99
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide?

The IUPAC name of N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide (CID 136721682) is N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide.

What is the SMILES notation for N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide?

The canonical SMILES for N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide is CCC(=O)Nc1nc2n(n1)[C@H](c1ccc(C)cc1)C=C(c1ccccc1)N2.

What is the InChIKey of N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide?

The InChIKey is YSXBNMQHVZAPJY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N5O/c1-3-19(27)23-20-24-21-22-17(15-7-5-4-6-8-15)13-18(26(21)25-20)16-11-9-14(2)10-12-16/h4-13,18H,3H2,1-2H3,(H2,22,23,24,25,27)/t18-/m0/s1.

What are the key properties of N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide?

N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide has a molecular weight of 359.43 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide is sourced from PubChem (CID 136721682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).