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

C33H28ClN5O2S — CID 135610722

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

2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135610722) has the molecular formula C33H28ClN5O2S and a molecular weight of 594.14 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135610722
• Molecular Formula: C33H28ClN5O2S
• Molecular Weight: 594.14 g/mol
• Exact Mass: 593.17
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccc(OCc3ccccc3)cc2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C33H28ClN5O2S/c1-22-29(31(40)36-26-13-6-3-7-14-26)30(24-16-18-27(19-17-24)41-20-23-10-4-2-5-11-23)39-32(35-22)37-33(38-39)42-21-25-12-8-9-15-28(25)34/h2-19,30H,20-21H2,1H3,(H,36,40)(H,35,37,38)
• InChIKey: NDIMRYYBEFYHSN-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.14
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135610722) is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(OCc3ccccc3)cc2)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is NDIMRYYBEFYHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN5O2S/c1-22-29(31(40)36-26-13-6-3-7-14-26)30(24-16-18-27(19-17-24)41-20-23-10-4-2-5-11-23)39-32(35-22)37-33(38-39)42-21-25-12-8-9-15-28(25)34/h2-19,30H,20-21H2,1H3,(H,36,40)(H,35,37,38).

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

2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 594.14 g/mol, XLogP of 7.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135610722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).