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

C16H15BrN6OS — CID 5193287

IUPACN-(2-bromophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cnccn1
InChIInChI=1S/C16H15BrN6OS/c1-2-23-15(13-9-18-7-8-19-13)21-22-16(23)25-10-14(24)20-12-6-4-3-5-11(12)17/h3-9H,2,10H2,1H3,(H,20,24)
InChIKeyWIHAZZJSQFCUBB-UHFFFAOYSA-N
MW419.31 g/mol
LogP3.25
Rot. Bonds6

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

N-(2-bromophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 5193287) has the molecular formula C16H15BrN6OS and a molecular weight of 419.31 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID5193287
Molecular FormulaC16H15BrN6OS
Molecular Weight419.31 g/mol
Exact Mass418.02
IUPAC NameN-(2-bromophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cnccn1
InChIInChI=1S/C16H15BrN6OS/c1-2-23-15(13-9-18-7-8-19-13)21-22-16(23)25-10-14(24)20-12-6-4-3-5-11(12)17/h3-9H,2,10H2,1H3,(H,20,24)
InChIKeyWIHAZZJSQFCUBB-UHFFFAOYSA-N
XLogP3.25
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 5193287) is N-(2-bromophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cnccn1.
What is the InChIKey of N-(2-bromophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WIHAZZJSQFCUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6OS/c1-2-23-15(13-9-18-7-8-19-13)21-22-16(23)25-10-14(24)20-12-6-4-3-5-11(12)17/h3-9H,2,10H2,1H3,(H,20,24).
What are the key properties of N-(2-bromophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-bromophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 419.31 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 5193287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).