N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C24H23N5O2S — CID 166234699

About N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 166234699) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
• PubChem CID: 166234699
• Molecular Formula: C24H23N5O2S
• Molecular Weight: 445.55 g/mol
• Exact Mass: 445.16
• IUPAC Name: N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
• SMILES: CN(C)C1CCOc2c(NC(=O)c3nc(-c4cccs4)n(-c4ccccc4)n3)cccc21
• InChI: InChI=1S/C24H23N5O2S/c1-28(2)19-13-14-31-21-17(19)10-6-11-18(21)25-24(30)22-26-23(20-12-7-15-32-20)29(27-22)16-8-4-3-5-9-16/h3-12,15,19H,13-14H2,1-2H3,(H,25,30)
• InChIKey: VQCLDUSMZQFRHR-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.55
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 166234699) is N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CN(C)C1CCOc2c(NC(=O)c3nc(-c4cccs4)n(-c4ccccc4)n3)cccc21.

What is the InChIKey of N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?

The InChIKey is VQCLDUSMZQFRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-28(2)19-13-14-31-21-17(19)10-6-11-18(21)25-24(30)22-26-23(20-12-7-15-32-20)29(27-22)16-8-4-3-5-9-16/h3-12,15,19H,13-14H2,1-2H3,(H,25,30).

What are the key properties of N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?

N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166234699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).