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

C30H24ClN5OS — CID 135663689

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

2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663689) has the molecular formula C30H24ClN5OS and a molecular weight of 538.08 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663689
• Molecular Formula: C30H24ClN5OS
• Molecular Weight: 538.08 g/mol
• Exact Mass: 537.14
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2cccc3ccccc23)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C30H24ClN5OS/c1-19-26(28(37)33-22-13-3-2-4-14-22)27(24-16-9-12-20-10-5-7-15-23(20)24)36-29(32-19)34-30(35-36)38-18-21-11-6-8-17-25(21)31/h2-17,27H,18H2,1H3,(H,33,37)(H,32,34,35)
• InChIKey: CXYJPZVINIOSSJ-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.08
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663689) is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2cccc3ccccc23)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is CXYJPZVINIOSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN5OS/c1-19-26(28(37)33-22-13-3-2-4-14-22)27(24-16-9-12-20-10-5-7-15-23(20)24)36-29(32-19)34-30(35-36)38-18-21-11-6-8-17-25(21)31/h2-17,27H,18H2,1H3,(H,33,37)(H,32,34,35).

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

2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 538.08 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-naphthalen-1-yl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).