N-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C15H11Br2N5OS — CID 1249193

IUPACN-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ncc(Br)cc1Br
InChIInChI=1S/C15H11Br2N5OS/c16-10-6-11(17)14(18-7-10)19-12(23)8-24-15-20-13(21-22-15)9-4-2-1-3-5-9/h1-7H,8H2,(H,18,19,23)(H,20,21,22)
InChIKeyHBXKLJKRPYFDQC-UHFFFAOYSA-N
MW469.16 g/mol
LogP4.12
Rot. Bonds5

About N-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1249193) has the molecular formula C15H11Br2N5OS and a molecular weight of 469.16 g/mol. Its IUPAC name is N-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1249193
Molecular FormulaC15H11Br2N5OS
Molecular Weight469.16 g/mol
Exact Mass466.91
IUPAC NameN-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ncc(Br)cc1Br
InChIInChI=1S/C15H11Br2N5OS/c16-10-6-11(17)14(18-7-10)19-12(23)8-24-15-20-13(21-22-15)9-4-2-1-3-5-9/h1-7H,8H2,(H,18,19,23)(H,20,21,22)
InChIKeyHBXKLJKRPYFDQC-UHFFFAOYSA-N
XLogP4.12
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.16
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1249193) is N-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ncc(Br)cc1Br.
What is the InChIKey of N-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HBXKLJKRPYFDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2N5OS/c16-10-6-11(17)14(18-7-10)19-12(23)8-24-15-20-13(21-22-15)9-4-2-1-3-5-9/h1-7H,8H2,(H,18,19,23)(H,20,21,22).
What are the key properties of N-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 469.16 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dibromo-2-pyridinyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1249193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).