7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C27H23ClFN5O2S — CID 5107856

About 7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 5107856) has the molecular formula C27H23ClFN5O2S and a molecular weight of 536.03 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 5107856
• Molecular Formula: C27H23ClFN5O2S
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.12
• IUPAC Name: 7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: C=C1Nc2nc(SCc3ccccc3F)nn2C(c2ccc(Cl)cc2)C1C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C27H23ClFN5O2S/c1-16-23(25(35)31-21-9-5-6-10-22(21)36-2)24(17-11-13-19(28)14-12-17)34-26(30-16)32-27(33-34)37-15-18-7-3-4-8-20(18)29/h3-14,23-24H,1,15H2,2H3,(H,31,35)(H,30,32,33)
• InChIKey: AVPVHSGNSOALLQ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 5107856) is 7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is C=C1Nc2nc(SCc3ccccc3F)nn2C(c2ccc(Cl)cc2)C1C(=O)Nc1ccccc1OC.

What is the InChIKey of 7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is AVPVHSGNSOALLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O2S/c1-16-23(25(35)31-21-9-5-6-10-22(21)36-2)24(17-11-13-19(28)14-12-17)34-26(30-16)32-27(33-34)37-15-18-7-3-4-8-20(18)29/h3-14,23-24H,1,15H2,2H3,(H,31,35)(H,30,32,33).

What are the key properties of 7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 536.03 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 5107856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).