7-(4-butoxy-3-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

About 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-butoxy-3-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661841) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	7-(4-butoxy-3-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID	135661841
Molecular Formula	C29H37N5O3S
Molecular Weight	535.71 g/mol
Exact Mass	535.26
IUPAC Name	7-(4-butoxy-3-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	CCCCOc1ccc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCCC)nn32)cc1OCC
InChI	InChI=1S/C29H37N5O3S/c1-6-9-15-37-23-14-13-21(18-24(23)36-8-3)26-25(27(35)31-22-12-10-11-19(4)17-22)20(5)30-28-32-29(33-34(26)28)38-16-7-2/h10-14,17-18,26H,6-9,15-16H2,1-5H3,(H,31,35)(H,30,32,33)
InChIKey	MTYRJZCFTOHHHN-UHFFFAOYSA-N
XLogP	6.59
TPSA	90.30 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661841) is 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCOc1ccc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCCC)nn32)cc1OCC.

What is the InChIKey of 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is MTYRJZCFTOHHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-6-9-15-37-23-14-13-21(18-24(23)36-8-3)26-25(27(35)31-22-12-10-11-19(4)17-22)20(5)30-28-32-29(33-34(26)28)38-16-7-2/h10-14,17-18,26H,6-9,15-16H2,1-5H3,(H,31,35)(H,30,32,33).

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

7-(4-butoxy-3-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 535.71 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-butoxy-3-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).