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

C26H24FN5O2S2 — CID 135793432

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

N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793432) has the molecular formula C26H24FN5O2S2 and a molecular weight of 521.64 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)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-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793432
• Molecular Formula: C26H24FN5O2S2
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.14
• IUPAC Name: N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1cccs1
• InChI: InChI=1S/C26H24FN5O2S2/c1-3-34-20-12-7-6-11-19(20)29-24(33)22-16(2)28-25-30-26(36-15-17-9-4-5-10-18(17)27)31-32(25)23(22)21-13-8-14-35-21/h4-14,23H,3,15H2,1-2H3,(H,29,33)(H,28,30,31)
• InChIKey: KTPSXGKDSIWZGH-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)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-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793432) is N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)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-(2-ethoxyphenyl)-2-[(2-fluorophenyl)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-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1cccs1.

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

The InChIKey is KTPSXGKDSIWZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2S2/c1-3-34-20-12-7-6-11-19(20)29-24(33)22-16(2)28-25-30-26(36-15-17-9-4-5-10-18(17)27)31-32(25)23(22)21-13-8-14-35-21/h4-14,23H,3,15H2,1-2H3,(H,29,33)(H,28,30,31).

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

N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)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 521.64 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)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 135793432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).