2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C27H24ClN5O3S — CID 135548842

About 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135548842) has the molecular formula C27H24ClN5O3S and a molecular weight of 534.04 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135548842
• Molecular Formula: C27H24ClN5O3S
• Molecular Weight: 534.04 g/mol
• Exact Mass: 533.13
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cccc(O)c1
• InChI: InChI=1S/C27H24ClN5O3S/c1-16-23(25(35)30-21-12-5-6-13-22(21)36-2)24(17-9-7-10-19(34)14-17)33-26(29-16)31-27(32-33)37-15-18-8-3-4-11-20(18)28/h3-14,24,34H,15H2,1-2H3,(H,30,35)(H,29,31,32)
• InChIKey: ZDWQNXFJJTVFLV-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135548842) is 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cccc(O)c1.

What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is ZDWQNXFJJTVFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3S/c1-16-23(25(35)30-21-12-5-6-13-22(21)36-2)24(17-9-7-10-19(34)14-17)33-26(29-16)31-27(32-33)37-15-18-8-3-4-11-20(18)28/h3-14,24,34H,15H2,1-2H3,(H,30,35)(H,29,31,32).

What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 534.04 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135548842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).