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

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

5-methyl-N-(4-methylphenyl)-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135807749) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is 5-methyl-N-(4-methylphenyl)-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	5-methyl-N-(4-methylphenyl)-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID	135807749
Molecular Formula	C28H35N5O2S
Molecular Weight	505.69 g/mol
Exact Mass	505.25
IUPAC Name	5-methyl-N-(4-methylphenyl)-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	CCCCCOc1ccc(C2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc(SCCC)nn32)cc1
InChI	InChI=1S/C28H35N5O2S/c1-5-7-8-17-35-23-15-11-21(12-16-23)25-24(26(34)30-22-13-9-19(3)10-14-22)20(4)29-27-31-28(32-33(25)27)36-18-6-2/h9-16,25H,5-8,17-18H2,1-4H3,(H,30,34)(H,29,31,32)
InChIKey	OKXLLLYMHOMEOS-UHFFFAOYSA-N
XLogP	6.59
TPSA	81.07 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.69
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 5-methyl-N-(4-methylphenyl)-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135807749) is 5-methyl-N-(4-methylphenyl)-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-methyl-N-(4-methylphenyl)-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCOc1ccc(C2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc(SCCC)nn32)cc1.

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

The InChIKey is OKXLLLYMHOMEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-5-7-8-17-35-23-15-11-21(12-16-23)25-24(26(34)30-22-13-9-19(3)10-14-22)20(4)29-27-31-28(32-33(25)27)36-18-6-2/h9-16,25H,5-8,17-18H2,1-4H3,(H,30,34)(H,29,31,32).

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

5-methyl-N-(4-methylphenyl)-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 505.69 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-(4-methylphenyl)-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135807749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).