7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C₂₄H₂₆ClN₅O₃S — CID 135806666

About 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135806666) has the molecular formula C₂₄H₂₆ClN₅O₃S and a molecular weight of 500.02 g/mol. Its IUPAC name is 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135806666
• Molecular Formula: C₂₄H₂₆ClN₅O₃S
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.14
• IUPAC Name: 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCc3cccc(Cl)c3)c(OC)c1)C(C(N)=O)=C(C)N2
• InChI: InChI=1S/C24H26ClN5O3S/c1-4-10-34-24-28-23-27-14(2)20(22(26)31)21(30(23)29-24)16-8-9-18(19(12-16)32-3)33-13-15-6-5-7-17(25)11-15/h5-9,11-12,21H,4,10,13H2,1-3H3,(H2,26,31)(H,27,28,29)
• InChIKey: NFTSQRQSRDARAR-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135806666) is 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(OCc3cccc(Cl)c3)c(OC)c1)C(C(N)=O)=C(C)N2.

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

The InChIKey is NFTSQRQSRDARAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3S/c1-4-10-34-24-28-23-27-14(2)20(22(26)31)21(30(23)29-24)16-8-9-18(19(12-16)32-3)33-13-15-6-5-7-17(25)11-15/h5-9,11-12,21H,4,10,13H2,1-3H3,(H2,26,31)(H,27,28,29).

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

7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 500.02 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135806666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135806666 — identifiers, structure, computed properties (public domain)

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