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

C30H28Cl2N4O3S — CID 135793015

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

propan-2-yl 2-benzylsulfanyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135793015) has the molecular formula C30H28Cl2N4O3S and a molecular weight of 595.55 g/mol. Its IUPAC name is propan-2-yl 2-benzylsulfanyl-7-[4-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135793015
• Molecular Formula: C30H28Cl2N4O3S
• Molecular Weight: 595.55 g/mol
• Exact Mass: 594.13
• IUPAC Name: propan-2-yl 2-benzylsulfanyl-7-[4-[(2,4-dichlorophenyl)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(Cl)cc3Cl)cc2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C30H28Cl2N4O3S/c1-18(2)39-28(37)26-19(3)33-29-34-30(40-17-20-7-5-4-6-8-20)35-36(29)27(26)21-10-13-24(14-11-21)38-16-22-9-12-23(31)15-25(22)32/h4-15,18,27H,16-17H2,1-3H3,(H,33,34,35)
• InChIKey: AUCCWIJJKJVQQU-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.55
LogP ≤ 5	7.70
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-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135793015) is propan-2-yl 2-benzylsulfanyl-7-[4-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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(Cl)cc3Cl)cc2)n2nc(SCc3ccccc3)nc2N1.

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

The InChIKey is AUCCWIJJKJVQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O3S/c1-18(2)39-28(37)26-19(3)33-29-34-30(40-17-20-7-5-4-6-8-20)35-36(29)27(26)21-10-13-24(14-11-21)38-16-22-9-12-23(31)15-25(22)32/h4-15,18,27H,16-17H2,1-3H3,(H,33,34,35).

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

propan-2-yl 2-benzylsulfanyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 595.55 g/mol, XLogP of 7.70, 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-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135793015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).