N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C16H18Br2N4O3S — CID 154833936

About N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 154833936) has the molecular formula C16H18Br2N4O3S and a molecular weight of 506.22 g/mol. Its IUPAC name is N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 154833936
• Molecular Formula: C16H18Br2N4O3S
• Molecular Weight: 506.22 g/mol
• Exact Mass: 503.95
• IUPAC Name: N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: CC(Sc1n[nH]c(=O)n1CC1CCCO1)C(=O)Nc1ccc(Br)cc1Br
• InChI: InChI=1S/C16H18Br2N4O3S/c1-9(14(23)19-13-5-4-10(17)7-12(13)18)26-16-21-20-15(24)22(16)8-11-3-2-6-25-11/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,19,23)(H,20,24)
• InChIKey: SPKIZCIITGRBPH-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.22
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 154833936) is N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1n[nH]c(=O)n1CC1CCCO1)C(=O)Nc1ccc(Br)cc1Br.

What is the InChIKey of N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is SPKIZCIITGRBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br2N4O3S/c1-9(14(23)19-13-5-4-10(17)7-12(13)18)26-16-21-20-15(24)22(16)8-11-3-2-6-25-11/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,19,23)(H,20,24).

What are the key properties of N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 506.22 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dibromophenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 154833936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).