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

C37H42N4O3S — CID 135791577

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

cyclohexyl 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 135791577) has the molecular formula C37H42N4O3S and a molecular weight of 622.84 g/mol. Its IUPAC name is cyclohexyl 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: cyclohexyl 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: 135791577
• Molecular Formula: C37H42N4O3S
• Molecular Weight: 622.84 g/mol
• Exact Mass: 622.30
• IUPAC Name: cyclohexyl 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)OC2CCCCC2)C(c2ccc(OCc3ccc(C(C)(C)C)cc3)cc2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C37H42N4O3S/c1-25-32(34(42)44-31-13-9-6-10-14-31)33(41-35(38-25)39-36(40-41)45-24-27-11-7-5-8-12-27)28-17-21-30(22-18-28)43-23-26-15-19-29(20-16-26)37(2,3)4/h5,7-8,11-12,15-22,31,33H,6,9-10,13-14,23-24H2,1-4H3,(H,38,39,40)
• InChIKey: HDNPLSFHBJXJCH-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.84
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 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 cyclohexyl 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 135791577) is cyclohexyl 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 cyclohexyl 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 cyclohexyl 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)OC2CCCCC2)C(c2ccc(OCc3ccc(C(C)(C)C)cc3)cc2)n2nc(SCc3ccccc3)nc2N1.

What is the InChIKey of cyclohexyl 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 HDNPLSFHBJXJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O3S/c1-25-32(34(42)44-31-13-9-6-10-14-31)33(41-35(38-25)39-36(40-41)45-24-27-11-7-5-8-12-27)28-17-21-30(22-18-28)43-23-26-15-19-29(20-16-26)37(2,3)4/h5,7-8,11-12,15-22,31,33H,6,9-10,13-14,23-24H2,1-4H3,(H,38,39,40).

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

cyclohexyl 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 622.84 g/mol, XLogP of 8.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 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 135791577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).