2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C15H10BrN5OS — CID 70904485

IUPAC2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1ccc(-n2c(Br)nnc2SCC(N)=O)c2ccccc12
InChIInChI=1S/C15H10BrN5OS/c16-14-19-20-15(23-8-13(18)22)21(14)12-6-5-9(7-17)10-3-1-2-4-11(10)12/h1-6H,8H2,(H2,18,22)
InChIKeyVADLRUNCTYLMTF-UHFFFAOYSA-N
MW388.25 g/mol
LogP2.63
Rot. Bonds4

About 2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 70904485) has the molecular formula C15H10BrN5OS and a molecular weight of 388.25 g/mol. Its IUPAC name is 2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID70904485
Molecular FormulaC15H10BrN5OS
Molecular Weight388.25 g/mol
Exact Mass386.98
IUPAC Name2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1ccc(-n2c(Br)nnc2SCC(N)=O)c2ccccc12
InChIInChI=1S/C15H10BrN5OS/c16-14-19-20-15(23-8-13(18)22)21(14)12-6-5-9(7-17)10-3-1-2-4-11(10)12/h1-6H,8H2,(H2,18,22)
InChIKeyVADLRUNCTYLMTF-UHFFFAOYSA-N
XLogP2.63
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 131844925
CID 131844925
2-(3-amino-3-oxopropyl)-5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-4-oxopentanoic acid
CID 149205030
2-[[5-bromo-4-(4-butan-2-ylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 139333780
bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 91527510
2-[[5-bromo-4-(5-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 59223210
2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 162662413
5-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-4-oxopentanoic acid
CID 58491004
3-[1-(4-cyanonaphthalen-1-yl)benzimidazol-2-yl]sulfanyl-2,2-dimethylpropanoic acid
CID 174996798
ethyl 2-[[2-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanylacetyl]amino]-3-hydroxybutanoate
CID 59225891
methyl 2-[1-(4-cyanonaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetate
CID 162669727
4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-cyanoethyl)benzamide
CID 16728264
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylsulfonylacetamide
CID 162671520

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 70904485) is 2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is N#Cc1ccc(-n2c(Br)nnc2SCC(N)=O)c2ccccc12.
What is the InChIKey of 2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VADLRUNCTYLMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN5OS/c16-14-19-20-15(23-8-13(18)22)21(14)12-6-5-9(7-17)10-3-1-2-4-11(10)12/h1-6H,8H2,(H2,18,22).
What are the key properties of 2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 388.25 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-(4-cyanonaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 70904485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).