methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C29H27ClN4O3S — CID 135664894

About methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664894) has the molecular formula C29H27ClN4O3S and a molecular weight of 547.08 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664894
• Molecular Formula: C29H27ClN4O3S
• Molecular Weight: 547.08 g/mol
• Exact Mass: 546.15
• IUPAC Name: methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cccc(OCc2ccccc2C)c1
• InChI: InChI=1S/C29H27ClN4O3S/c1-18-9-4-5-10-21(18)16-37-23-13-8-12-20(15-23)26-25(27(35)36-3)19(2)31-28-32-29(33-34(26)28)38-17-22-11-6-7-14-24(22)30/h4-15,26H,16-17H2,1-3H3,(H,31,32,33)
• InChIKey: GUOHFSMFGAJPOB-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.08
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664894) is methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cccc(OCc2ccccc2C)c1.

What is the InChIKey of methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is GUOHFSMFGAJPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3S/c1-18-9-4-5-10-21(18)16-37-23-13-8-12-20(15-23)26-25(27(35)36-3)19(2)31-28-32-29(33-34(26)28)38-17-22-11-6-7-14-24(22)30/h4-15,26H,16-17H2,1-3H3,(H,31,32,33).

What are the key properties of methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 547.08 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).