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

C24H19Cl2N5OS2 — CID 135419089

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

N-(4-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135419089) has the molecular formula C24H19Cl2N5OS2 and a molecular weight of 528.49 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135419089
• Molecular Formula: C24H19Cl2N5OS2
• Molecular Weight: 528.49 g/mol
• Exact Mass: 527.04
• IUPAC Name: N-(4-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cccs2)n2nc(SCc3cccc(Cl)c3)nc2N1
• InChI: InChI=1S/C24H19Cl2N5OS2/c1-14-20(22(32)28-18-9-7-16(25)8-10-18)21(19-6-3-11-33-19)31-23(27-14)29-24(30-31)34-13-15-4-2-5-17(26)12-15/h2-12,21H,13H2,1H3,(H,28,32)(H,27,29,30)
• InChIKey: KTCSQEOVFZXUGW-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135419089) is N-(4-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cccs2)n2nc(SCc3cccc(Cl)c3)nc2N1.

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

The InChIKey is KTCSQEOVFZXUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N5OS2/c1-14-20(22(32)28-18-9-7-16(25)8-10-18)21(19-6-3-11-33-19)31-23(27-14)29-24(30-31)34-13-15-4-2-5-17(26)12-15/h2-12,21H,13H2,1H3,(H,28,32)(H,27,29,30).

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

N-(4-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 528.49 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135419089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).