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

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

2-butylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135694038) has the molecular formula C26H32N6OS and a molecular weight of 476.65 g/mol. Its IUPAC name is 2-butylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	2-butylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID	135694038
Molecular Formula	C26H32N6OS
Molecular Weight	476.65 g/mol
Exact Mass	476.24
IUPAC Name	2-butylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	CCCCSc1nc2n(n1)C(c1ccc(N(C)C)cc1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2
InChI	InChI=1S/C26H32N6OS/c1-6-7-16-34-26-29-25-27-18(3)22(24(33)28-20-12-8-17(2)9-13-20)23(32(25)30-26)19-10-14-21(15-11-19)31(4)5/h8-15,23H,6-7,16H2,1-5H3,(H,28,33)(H,27,29,30)
InChIKey	KFBRAXDAJAJLGB-UHFFFAOYSA-N
XLogP	5.47
TPSA	75.08 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	5.47
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 2-butylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-butylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135694038) is 2-butylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-butylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(N(C)C)cc1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2.

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

The InChIKey is KFBRAXDAJAJLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6OS/c1-6-7-16-34-26-29-25-27-18(3)22(24(33)28-20-12-8-17(2)9-13-20)23(32(25)30-26)19-10-14-21(15-11-19)31(4)5/h8-15,23H,6-7,16H2,1-5H3,(H,28,33)(H,27,29,30).

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

2-butylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 476.65 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135694038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).