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

C35H33N5O3S — CID 135793822

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

2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793822) has the molecular formula C35H33N5O3S and a molecular weight of 603.75 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2-methoxyphenyl)-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: 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793822
• Molecular Formula: C35H33N5O3S
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.23
• IUPAC Name: 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1cccc(OCc2ccccc2C)c1
• InChI: InChI=1S/C35H33N5O3S/c1-23-12-7-8-15-27(23)21-43-28-17-11-16-26(20-28)32-31(33(41)37-29-18-9-10-19-30(29)42-3)24(2)36-34-38-35(39-40(32)34)44-22-25-13-5-4-6-14-25/h4-20,32H,21-22H2,1-3H3,(H,37,41)(H,36,38,39)
• InChIKey: RSIOXYNMEIUJSJ-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2-methoxyphenyl)-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 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793822) is 2-benzylsulfanyl-N-(2-methoxyphenyl)-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 2-benzylsulfanyl-N-(2-methoxyphenyl)-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 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-[3-[(2-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1cccc(OCc2ccccc2C)c1.

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

The InChIKey is RSIOXYNMEIUJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O3S/c1-23-12-7-8-15-27(23)21-43-28-17-11-16-26(20-28)32-31(33(41)37-29-18-9-10-19-30(29)42-3)24(2)36-34-38-35(39-40(32)34)44-22-25-13-5-4-6-14-25/h4-20,32H,21-22H2,1-3H3,(H,37,41)(H,36,38,39).

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

2-benzylsulfanyl-N-(2-methoxyphenyl)-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 603.75 g/mol, XLogP of 7.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-N-(2-methoxyphenyl)-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 135793822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).