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

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

N-(4-iodophenyl)-5-methyl-7-(3-methylphenyl)-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3511258) has the molecular formula C24H20IN5OS and a molecular weight of 553.43 g/mol. Its IUPAC name is N-(4-iodophenyl)-5-methyl-7-(3-methylphenyl)-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	N-(4-iodophenyl)-5-methyl-7-(3-methylphenyl)-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID	3511258
Molecular Formula	C24H20IN5OS
Molecular Weight	553.43 g/mol
Exact Mass	553.04
IUPAC Name	N-(4-iodophenyl)-5-methyl-7-(3-methylphenyl)-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	CC1=C(C(=O)Nc2ccc(I)cc2)C(c2cccc(C)c2)n2nc(-c3cccs3)nc2N1
InChI	InChI=1S/C24H20IN5OS/c1-14-5-3-6-16(13-14)21-20(23(31)27-18-10-8-17(25)9-11-18)15(2)26-24-28-22(29-30(21)24)19-7-4-12-32-19/h3-13,21H,1-2H3,(H,27,31)(H,26,28,29)
InChIKey	AXVTYJVEIRPGCO-UHFFFAOYSA-N
XLogP	5.85
TPSA	71.84 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.43
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-(4-iodophenyl)-5-methyl-7-(3-methylphenyl)-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3511258) is N-(4-iodophenyl)-5-methyl-7-(3-methylphenyl)-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(4-iodophenyl)-5-methyl-7-(3-methylphenyl)-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(I)cc2)C(c2cccc(C)c2)n2nc(-c3cccs3)nc2N1.

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

The InChIKey is AXVTYJVEIRPGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20IN5OS/c1-14-5-3-6-16(13-14)21-20(23(31)27-18-10-8-17(25)9-11-18)15(2)26-24-28-22(29-30(21)24)19-7-4-12-32-19/h3-13,21H,1-2H3,(H,27,31)(H,26,28,29).

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

N-(4-iodophenyl)-5-methyl-7-(3-methylphenyl)-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 553.43 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-iodophenyl)-5-methyl-7-(3-methylphenyl)-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3511258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).