7-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H28ClN5O2S — CID 135807011

About 7-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135807011) has the molecular formula C29H28ClN5O2S and a molecular weight of 546.10 g/mol. Its IUPAC name is 7-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135807011
• Molecular Formula: C29H28ClN5O2S
• Molecular Weight: 546.10 g/mol
• Exact Mass: 545.17
• IUPAC Name: 7-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCc3cccc(Cl)c3)cc1)C(C(=O)Nc1ccccc1)=C(C)N2
• InChI: InChI=1S/C29H28ClN5O2S/c1-3-16-38-29-33-28-31-19(2)25(27(36)32-23-10-5-4-6-11-23)26(35(28)34-29)21-12-14-24(15-13-21)37-18-20-8-7-9-22(30)17-20/h4-15,17,26H,3,16,18H2,1-2H3,(H,32,36)(H,31,33,34)
• InChIKey: XMHOEKRRXUKSOZ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.10
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135807011) is 7-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(OCc3cccc(Cl)c3)cc1)C(C(=O)Nc1ccccc1)=C(C)N2.

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

The InChIKey is XMHOEKRRXUKSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O2S/c1-3-16-38-29-33-28-31-19(2)25(27(36)32-23-10-5-4-6-11-23)26(35(28)34-29)21-12-14-24(15-13-21)37-18-20-8-7-9-22(30)17-20/h4-15,17,26H,3,16,18H2,1-2H3,(H,32,36)(H,31,33,34).

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

7-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 546.10 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3-chlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135807011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).