7-(4-tert-butylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C30H30FN5OS — CID 135792528

About 7-(4-tert-butylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-tert-butylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135792528) has the molecular formula C30H30FN5OS and a molecular weight of 527.67 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(4-tert-butylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135792528
• Molecular Formula: C30H30FN5OS
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.22
• IUPAC Name: 7-(4-tert-butylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C(C)(C)C)cc2)n2nc(SCc3ccccc3F)nc2N1
• InChI: InChI=1S/C30H30FN5OS/c1-19-25(27(37)33-23-11-6-5-7-12-23)26(20-14-16-22(17-15-20)30(2,3)4)36-28(32-19)34-29(35-36)38-18-21-10-8-9-13-24(21)31/h5-17,26H,18H2,1-4H3,(H,33,37)(H,32,34,35)
• InChIKey: PSJOZXCVGYABBN-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-(4-tert-butylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135792528) is 7-(4-tert-butylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(4-tert-butylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C(C)(C)C)cc2)n2nc(SCc3ccccc3F)nc2N1.

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

The InChIKey is PSJOZXCVGYABBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5OS/c1-19-25(27(37)33-23-11-6-5-7-12-23)26(20-14-16-22(17-15-20)30(2,3)4)36-28(32-19)34-29(35-36)38-18-21-10-8-9-13-24(21)31/h5-17,26H,18H2,1-4H3,(H,33,37)(H,32,34,35).

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

7-(4-tert-butylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-tert-butylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135792528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).