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

C29H28ClN5O2S — CID 135790577

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

2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135790577) has the molecular formula C29H28ClN5O2S and a molecular weight of 546.10 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(3-propan-2-yloxyphenyl)-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-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135790577
• Molecular Formula: C29H28ClN5O2S
• Molecular Weight: 546.10 g/mol
• Exact Mass: 545.17
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2cccc(OC(C)C)c2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C29H28ClN5O2S/c1-18(2)37-23-14-9-11-20(16-23)26-25(27(36)32-22-12-5-4-6-13-22)19(3)31-28-33-29(34-35(26)28)38-17-21-10-7-8-15-24(21)30/h4-16,18,26H,17H2,1-3H3,(H,32,36)(H,31,33,34)
• InChIKey: UHBCFPVLPZIKON-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• 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 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(3-propan-2-yloxyphenyl)-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-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135790577) is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(3-propan-2-yloxyphenyl)-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-(3-propan-2-yloxyphenyl)-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-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2cccc(OC(C)C)c2)n2nc(SCc3ccccc3Cl)nc2N1.

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

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

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

2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(3-propan-2-yloxyphenyl)-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, 8 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-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135790577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).