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

C35H33N5O2S — CID 135793118

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

2-benzylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793118) has the molecular formula C35H33N5O2S and a molecular weight of 587.75 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793118
• Molecular Formula: C35H33N5O2S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.24
• IUPAC Name: 2-benzylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(OCc3ccccc3C)cc2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C35H33N5O2S/c1-23-10-9-15-29(20-23)37-33(41)31-25(3)36-34-38-35(43-22-26-12-5-4-6-13-26)39-40(34)32(31)27-16-18-30(19-17-27)42-21-28-14-8-7-11-24(28)2/h4-20,32H,21-22H2,1-3H3,(H,37,41)(H,36,38,39)
• InChIKey: OMQUEECYFIGGEA-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-benzylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793118) is 2-benzylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-benzylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(OCc3ccccc3C)cc2)n2nc(SCc3ccccc3)nc2N1.

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

The InChIKey is OMQUEECYFIGGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O2S/c1-23-10-9-15-29(20-23)37-33(41)31-25(3)36-34-38-35(43-22-26-12-5-4-6-13-26)39-40(34)32(31)27-16-18-30(19-17-27)42-21-28-14-8-7-11-24(28)2/h4-20,32H,21-22H2,1-3H3,(H,37,41)(H,36,38,39).

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

2-benzylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 587.75 g/mol, XLogP of 7.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).