2-benzylsulfanyl-7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H22BrN5O2S — CID 135793505

About 2-benzylsulfanyl-7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-benzylsulfanyl-7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793505) has the molecular formula C25H22BrN5O2S and a molecular weight of 536.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793505
• Molecular Formula: C25H22BrN5O2S
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.07
• IUPAC Name: 2-benzylsulfanyl-7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(Br)o2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C25H22BrN5O2S/c1-15-8-6-7-11-18(15)28-23(32)21-16(2)27-24-29-25(34-14-17-9-4-3-5-10-17)30-31(24)22(21)19-12-13-20(26)33-19/h3-13,22H,14H2,1-2H3,(H,28,32)(H,27,29,30)
• InChIKey: RCWZPJWNRKNMLP-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 84.98 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	536.46
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-benzylsulfanyl-7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793505) is 2-benzylsulfanyl-7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-benzylsulfanyl-7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-benzylsulfanyl-7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(Br)o2)n2nc(SCc3ccccc3)nc2N1.

What is the InChIKey of 2-benzylsulfanyl-7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is RCWZPJWNRKNMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O2S/c1-15-8-6-7-11-18(15)28-23(32)21-16(2)27-24-29-25(34-14-17-9-4-3-5-10-17)30-31(24)22(21)19-12-13-20(26)33-19/h3-13,22H,14H2,1-2H3,(H,28,32)(H,27,29,30).

What are the key properties of 2-benzylsulfanyl-7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-benzylsulfanyl-7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 536.46 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).