benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C31H25ClN4O2S — CID 135663694

About benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135663694) has the molecular formula C31H25ClN4O2S and a molecular weight of 553.09 g/mol. Its IUPAC name is benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135663694
• Molecular Formula: C31H25ClN4O2S
• Molecular Weight: 553.09 g/mol
• Exact Mass: 552.14
• IUPAC Name: benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2cccc3ccccc23)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C31H25ClN4O2S/c1-20-27(29(37)38-18-21-10-3-2-4-11-21)28(25-16-9-14-22-12-5-7-15-24(22)25)36-30(33-20)34-31(35-36)39-19-23-13-6-8-17-26(23)32/h2-17,28H,18-19H2,1H3,(H,33,34,35)
• InChIKey: LRHRHZNWADRUMF-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.09
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135663694) is benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cccc3ccccc23)n2nc(SCc3ccccc3Cl)nc2N1.

What is the InChIKey of benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is LRHRHZNWADRUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN4O2S/c1-20-27(29(37)38-18-21-10-3-2-4-11-21)28(25-16-9-14-22-12-5-7-15-24(22)25)36-30(33-20)34-31(35-36)39-19-23-13-6-8-17-26(23)32/h2-17,28H,18-19H2,1H3,(H,33,34,35).

What are the key properties of benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 553.09 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135663694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).