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

C30H29ClN4O3S — CID 135664984

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

ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664984) has the molecular formula C30H29ClN4O3S and a molecular weight of 561.11 g/mol. Its IUPAC name is ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664984
• Molecular Formula: C30H29ClN4O3S
• Molecular Weight: 561.11 g/mol
• Exact Mass: 560.16
• IUPAC Name: ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cccc(OCc2ccc(C)cc2)c1
• InChI: InChI=1S/C30H29ClN4O3S/c1-4-37-28(36)26-20(3)32-29-33-30(39-18-23-8-5-6-11-25(23)31)34-35(29)27(26)22-9-7-10-24(16-22)38-17-21-14-12-19(2)13-15-21/h5-16,27H,4,17-18H2,1-3H3,(H,32,33,34)
• InChIKey: QKTBQSZTWGUTTC-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.11
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664984) is ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cccc(OCc2ccc(C)cc2)c1.

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

The InChIKey is QKTBQSZTWGUTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O3S/c1-4-37-28(36)26-20(3)32-29-33-30(39-18-23-8-5-6-11-25(23)31)34-35(29)27(26)22-9-7-10-24(16-22)38-17-21-14-12-19(2)13-15-21/h5-16,27H,4,17-18H2,1-3H3,(H,32,33,34).

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

ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 561.11 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).