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

C26H31N5O2S — CID 135696342

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

7-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135696342) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 7-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135696342
• Molecular Formula: C26H31N5O2S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.22
• IUPAC Name: 7-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCSc1nc2n(n1)C(c1ccccc1OCc1ccc(C(C)(C)C)cc1)C(C(N)=O)=C(C)N2
• InChI: InChI=1S/C26H31N5O2S/c1-6-34-25-29-24-28-16(2)21(23(27)32)22(31(24)30-25)19-9-7-8-10-20(19)33-15-17-11-13-18(14-12-17)26(3,4)5/h7-14,22H,6,15H2,1-5H3,(H2,27,32)(H,28,29,30)
• InChIKey: MHCKDJYSIBUHKF-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135696342) is 7-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCSc1nc2n(n1)C(c1ccccc1OCc1ccc(C(C)(C)C)cc1)C(C(N)=O)=C(C)N2.

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

The InChIKey is MHCKDJYSIBUHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-6-34-25-29-24-28-16(2)21(23(27)32)22(31(24)30-25)19-9-7-8-10-20(19)33-15-17-11-13-18(14-12-17)26(3,4)5/h7-14,22H,6,15H2,1-5H3,(H2,27,32)(H,28,29,30).

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

7-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135696342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).