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

C25H22FN5OS2 — CID 135909299

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

(7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135909299) has the molecular formula C25H22FN5OS2 and a molecular weight of 491.62 g/mol. Its IUPAC name is (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135909299
• Molecular Formula: C25H22FN5OS2
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.12
• IUPAC Name: (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)n2nc(SCc3ccccc3F)nc2N1
• InChI: InChI=1S/C25H22FN5OS2/c1-15-8-3-6-11-19(15)28-23(32)21-16(2)27-24-29-25(34-14-17-9-4-5-10-18(17)26)30-31(24)22(21)20-12-7-13-33-20/h3-13,22H,14H2,1-2H3,(H,28,32)(H,27,29,30)/t22-/m0/s1
• InChIKey: KILOHHZNUMANKX-QFIPXVFZSA-N
• XLogP: 6.01
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135909299) is (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)n2nc(SCc3ccccc3F)nc2N1.

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

The InChIKey is KILOHHZNUMANKX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22FN5OS2/c1-15-8-3-6-11-19(15)28-23(32)21-16(2)27-24-29-25(34-14-17-9-4-5-10-18(17)26)30-31(24)22(21)20-12-7-13-33-20/h3-13,22H,14H2,1-2H3,(H,28,32)(H,27,29,30)/t22-/m0/s1.

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

(7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135909299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).