N-(4-bromophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C15H12BrN5OS — CID 2195942

IUPACN-(4-bromophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Br)cc1
InChIInChI=1S/C15H12BrN5OS/c16-11-1-3-12(4-2-11)18-13(22)9-23-15-19-14(20-21-15)10-5-7-17-8-6-10/h1-8H,9H2,(H,18,22)(H,19,20,21)
InChIKeyVLHHTISQOHAMGJ-UHFFFAOYSA-N
MW390.27 g/mol
LogP3.36
Rot. Bonds5

About N-(4-bromophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-bromophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2195942) has the molecular formula C15H12BrN5OS and a molecular weight of 390.27 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2195942
Molecular FormulaC15H12BrN5OS
Molecular Weight390.27 g/mol
Exact Mass388.99
IUPAC NameN-(4-bromophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Br)cc1
InChIInChI=1S/C15H12BrN5OS/c16-11-1-3-12(4-2-11)18-13(22)9-23-15-19-14(20-21-15)10-5-7-17-8-6-10/h1-8H,9H2,(H,18,22)(H,19,20,21)
InChIKeyVLHHTISQOHAMGJ-UHFFFAOYSA-N
XLogP3.36
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2195942) is N-(4-bromophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is VLHHTISQOHAMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5OS/c16-11-1-3-12(4-2-11)18-13(22)9-23-15-19-14(20-21-15)10-5-7-17-8-6-10/h1-8H,9H2,(H,18,22)(H,19,20,21).
What are the key properties of N-(4-bromophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-bromophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 390.27 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2195942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).