propan-2-yl 2-benzylsulfanyl-7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C34H38N4O3S — CID 135793023

About propan-2-yl 2-benzylsulfanyl-7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 2-benzylsulfanyl-7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135793023) has the molecular formula C34H38N4O3S and a molecular weight of 582.77 g/mol. Its IUPAC name is propan-2-yl 2-benzylsulfanyl-7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-benzylsulfanyl-7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135793023
• Molecular Formula: C34H38N4O3S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.27
• IUPAC Name: propan-2-yl 2-benzylsulfanyl-7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccc(OCc3ccc(C(C)(C)C)cc3)cc2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C34H38N4O3S/c1-22(2)41-31(39)29-23(3)35-32-36-33(42-21-25-10-8-7-9-11-25)37-38(32)30(29)26-14-18-28(19-15-26)40-20-24-12-16-27(17-13-24)34(4,5)6/h7-19,22,30H,20-21H2,1-6H3,(H,35,36,37)
• InChIKey: BYUKUEAZSVHLAG-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-benzylsulfanyl-7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 2-benzylsulfanyl-7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135793023) is propan-2-yl 2-benzylsulfanyl-7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 2-benzylsulfanyl-7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 2-benzylsulfanyl-7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(OCc3ccc(C(C)(C)C)cc3)cc2)n2nc(SCc3ccccc3)nc2N1.

What is the InChIKey of propan-2-yl 2-benzylsulfanyl-7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is BYUKUEAZSVHLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O3S/c1-22(2)41-31(39)29-23(3)35-32-36-33(42-21-25-10-8-7-9-11-25)37-38(32)30(29)26-14-18-28(19-15-26)40-20-24-12-16-27(17-13-24)34(4,5)6/h7-19,22,30H,20-21H2,1-6H3,(H,35,36,37).

What are the key properties of propan-2-yl 2-benzylsulfanyl-7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

propan-2-yl 2-benzylsulfanyl-7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 582.77 g/mol, XLogP of 7.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-benzylsulfanyl-7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135793023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).