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

C30H29BrClN5O3S — CID 135661123

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

7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661123) has the molecular formula C30H29BrClN5O3S and a molecular weight of 655.02 g/mol. Its IUPAC name is 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661123
• Molecular Formula: C30H29BrClN5O3S
• Molecular Weight: 655.02 g/mol
• Exact Mass: 653.09
• IUPAC Name: 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccccc3Cl)c(OC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
• InChI: InChI=1S/C30H29BrClN5O3S/c1-5-41-30-35-29-33-18(3)25(28(38)34-21-11-8-9-17(2)13-21)26(37(29)36-30)20-14-22(31)27(24(15-20)39-4)40-16-19-10-6-7-12-23(19)32/h6-15,26H,5,16H2,1-4H3,(H,34,38)(H,33,35,36)
• InChIKey: CPYHTIVFKOEYHG-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.02
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661123) is 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccccc3Cl)c(OC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2.

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

The InChIKey is CPYHTIVFKOEYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrClN5O3S/c1-5-41-30-35-29-33-18(3)25(28(38)34-21-11-8-9-17(2)13-21)26(37(29)36-30)20-14-22(31)27(24(15-20)39-4)40-16-19-10-6-7-12-23(19)32/h6-15,26H,5,16H2,1-4H3,(H,34,38)(H,33,35,36).

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

7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 655.02 g/mol, XLogP of 7.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).