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

C32H34BrN5O3S — CID 135660941

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

7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660941) has the molecular formula C32H34BrN5O3S and a molecular weight of 648.63 g/mol. Its IUPAC name is 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660941
• Molecular Formula: C32H34BrN5O3S
• Molecular Weight: 648.63 g/mol
• Exact Mass: 647.16
• IUPAC Name: 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3cccc(Br)c3)c(OC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
• InChI: InChI=1S/C32H34BrN5O3S/c1-5-6-15-42-32-36-31-34-21(3)28(30(39)35-25-12-7-9-20(2)16-25)29(38(31)37-32)23-13-14-26(27(18-23)40-4)41-19-22-10-8-11-24(33)17-22/h7-14,16-18,29H,5-6,15,19H2,1-4H3,(H,35,39)(H,34,36,37)
• InChIKey: TYSIBMLJCHTGNM-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.63
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660941) is 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-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-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(OCc3cccc(Br)c3)c(OC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2.

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

The InChIKey is TYSIBMLJCHTGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN5O3S/c1-5-6-15-42-32-36-31-34-21(3)28(30(39)35-25-12-7-9-20(2)16-25)29(38(31)37-32)23-13-14-26(27(18-23)40-4)41-19-22-10-8-11-24(33)17-22/h7-14,16-18,29H,5-6,15,19H2,1-4H3,(H,35,39)(H,34,36,37).

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

7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 648.63 g/mol, XLogP of 7.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).