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

C34H30ClN5O2S — CID 135793113

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

2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793113) has the molecular formula C34H30ClN5O2S and a molecular weight of 608.17 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135793113
• Molecular Formula: C34H30ClN5O2S
• Molecular Weight: 608.17 g/mol
• Exact Mass: 607.18
• IUPAC Name: 2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(OCc3ccc(Cl)cc3)cc2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C34H30ClN5O2S/c1-22-7-6-10-28(19-22)37-32(41)30-23(2)36-33-38-34(43-21-25-8-4-3-5-9-25)39-40(33)31(30)26-13-17-29(18-14-26)42-20-24-11-15-27(35)16-12-24/h3-19,31H,20-21H2,1-2H3,(H,37,41)(H,36,38,39)
• InChIKey: GJVLJBVBOXYJSI-UHFFFAOYSA-N
• XLogP: 8.04
• 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	608.17
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793113) is 2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccc(OCc3ccc(Cl)cc3)cc2)n2nc(SCc3ccccc3)nc2N1.

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

The InChIKey is GJVLJBVBOXYJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN5O2S/c1-22-7-6-10-28(19-22)37-32(41)30-23(2)36-33-38-34(43-21-25-8-4-3-5-9-25)39-40(33)31(30)26-13-17-29(18-14-26)42-20-24-11-15-27(35)16-12-24/h3-19,31H,20-21H2,1-2H3,(H,37,41)(H,36,38,39).

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

2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 608.17 g/mol, XLogP of 8.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).