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

C37H37N5O3S — CID 135793280

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

2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793280) has the molecular formula C37H37N5O3S and a molecular weight of 631.80 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-[4-[(2,4,5-trimethylphenyl)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-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793280
• Molecular Formula: C37H37N5O3S
• Molecular Weight: 631.80 g/mol
• Exact Mass: 631.26
• IUPAC Name: 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(OCc2cc(C)c(C)cc2C)cc1
• InChI: InChI=1S/C37H37N5O3S/c1-23-19-25(3)29(20-24(23)2)21-45-30-17-15-28(16-18-30)34-33(35(43)39-31-13-9-10-14-32(31)44-5)26(4)38-36-40-37(41-42(34)36)46-22-27-11-7-6-8-12-27/h6-20,34H,21-22H2,1-5H3,(H,39,43)(H,38,40,41)
• InChIKey: CIIIJXYKLUAGPJ-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.80
LogP ≤ 5	8.01
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-[4-[(2,4,5-trimethylphenyl)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-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793280) is 2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-[4-[(2,4,5-trimethylphenyl)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-[4-[(2,4,5-trimethylphenyl)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-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(OCc2cc(C)c(C)cc2C)cc1.

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

The InChIKey is CIIIJXYKLUAGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O3S/c1-23-19-25(3)29(20-24(23)2)21-45-30-17-15-28(16-18-30)34-33(35(43)39-31-13-9-10-14-32(31)44-5)26(4)38-36-40-37(41-42(34)36)46-22-27-11-7-6-8-12-27/h6-20,34H,21-22H2,1-5H3,(H,39,43)(H,38,40,41).

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

2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 631.80 g/mol, XLogP of 8.01, 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-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).