N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C31H33N5O2S — CID 135662535

About N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662535) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662535
• Molecular Formula: C31H33N5O2S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.24
• IUPAC Name: N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCSc1nc2n(n1)C(c1cccc(OCc3ccccc3C)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C31H33N5O2S/c1-6-39-31-34-30-32-22(5)27(29(37)33-26-16-9-12-19(2)21(26)4)28(36(30)35-31)23-14-10-15-25(17-23)38-18-24-13-8-7-11-20(24)3/h7-17,28H,6,18H2,1-5H3,(H,33,37)(H,32,34,35)
• InChIKey: GPYAPLXZTWBNFB-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662535) is N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCSc1nc2n(n1)C(c1cccc(OCc3ccccc3C)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

What is the InChIKey of N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is GPYAPLXZTWBNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-6-39-31-34-30-32-22(5)27(29(37)33-26-16-9-12-19(2)21(26)4)28(36(30)35-31)23-14-10-15-25(17-23)38-18-24-13-8-7-11-20(24)3/h7-17,28H,6,18H2,1-5H3,(H,33,37)(H,32,34,35).

What are the key properties of N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 539.71 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-2-ethylsulfanyl-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).