propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C29H34ClN5O4S — CID 135790388

About propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135790388) has the molecular formula C29H34ClN5O4S and a molecular weight of 584.14 g/mol. Its IUPAC name is propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135790388
• Molecular Formula: C29H34ClN5O4S
• Molecular Weight: 584.14 g/mol
• Exact Mass: 583.20
• IUPAC Name: propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCN(CC)C(=O)COc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1
• InChI: InChI=1S/C29H34ClN5O4S/c1-6-34(7-2)24(36)16-38-22-14-12-20(13-15-22)26-25(27(37)39-18(3)4)19(5)31-28-32-29(33-35(26)28)40-17-21-10-8-9-11-23(21)30/h8-15,18,26H,6-7,16-17H2,1-5H3,(H,31,32,33)
• InChIKey: TUTBLYJSKRVJHA-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.14
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135790388) is propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]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-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCN(CC)C(=O)COc1ccc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1.

What is the InChIKey of propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is TUTBLYJSKRVJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O4S/c1-6-34(7-2)24(36)16-38-22-14-12-20(13-15-22)26-25(27(37)39-18(3)4)19(5)31-28-32-29(33-35(26)28)40-17-21-10-8-9-11-23(21)30/h8-15,18,26H,6-7,16-17H2,1-5H3,(H,31,32,33).

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

propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 584.14 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135790388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).