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

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

7-(3-butoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662471) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 7-(3-butoxyphenyl)-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-(3-butoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID	135662471
Molecular Formula	C27H33N5O2S
Molecular Weight	491.66 g/mol
Exact Mass	491.24
IUPAC Name	7-(3-butoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	CCCCOc1cccc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCCC)nn32)c1
InChI	InChI=1S/C27H33N5O2S/c1-5-7-14-34-22-13-9-11-20(17-22)24-23(25(33)29-21-12-8-10-18(3)16-21)19(4)28-26-30-27(31-32(24)26)35-15-6-2/h8-13,16-17,24H,5-7,14-15H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKey	IDSQUONGJZCPMD-UHFFFAOYSA-N
XLogP	6.20
TPSA	81.07 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	6.20
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 7-(3-butoxyphenyl)-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-(3-butoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662471) is 7-(3-butoxyphenyl)-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-(3-butoxyphenyl)-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-(3-butoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCOc1cccc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nc(SCCC)nn32)c1.

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

The InChIKey is IDSQUONGJZCPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-5-7-14-34-22-13-9-11-20(17-22)24-23(25(33)29-21-12-8-10-18(3)16-21)19(4)28-26-30-27(31-32(24)26)35-15-6-2/h8-13,16-17,24H,5-7,14-15H2,1-4H3,(H,29,33)(H,28,30,31).

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

7-(3-butoxyphenyl)-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 491.66 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-butoxyphenyl)-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 135662471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).