propyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C30H29FN4O3S — CID 135792422

About propyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792422) has the molecular formula C30H29FN4O3S and a molecular weight of 544.65 g/mol. Its IUPAC name is propyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135792422
• Molecular Formula: C30H29FN4O3S
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.19
• IUPAC Name: propyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C30H29FN4O3S/c1-3-17-37-28(36)26-20(2)32-29-33-30(39-19-23-11-7-8-12-25(23)31)34-35(29)27(26)22-13-15-24(16-14-22)38-18-21-9-5-4-6-10-21/h4-16,27H,3,17-19H2,1-2H3,(H,32,33,34)
• InChIKey: SJOMRLKMPUFWOQ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792422) is propyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of propyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is SJOMRLKMPUFWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3S/c1-3-17-37-28(36)26-20(2)32-29-33-30(39-19-23-11-7-8-12-25(23)31)34-35(29)27(26)22-13-15-24(16-14-22)38-18-21-9-5-4-6-10-21/h4-16,27H,3,17-19H2,1-2H3,(H,32,33,34).

What are the key properties of propyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

propyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).