3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

C16H21BrN4OS — CID 51202626

IUPAC3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nnc1SCc1cccc(Br)c1
InChIInChI=1S/C16H21BrN4OS/c1-11(2)9-21-15(7-6-14(18)22)19-20-16(21)23-10-12-4-3-5-13(17)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3,(H2,18,22)
InChIKeyADDOEJIAZFEPIE-UHFFFAOYSA-N
MW397.34 g/mol
LogP3.41
Rot. Bonds8

About 3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 51202626) has the molecular formula C16H21BrN4OS and a molecular weight of 397.34 g/mol. Its IUPAC name is 3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID51202626
Molecular FormulaC16H21BrN4OS
Molecular Weight397.34 g/mol
Exact Mass396.06
IUPAC Name3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nnc1SCc1cccc(Br)c1
InChIInChI=1S/C16H21BrN4OS/c1-11(2)9-21-15(7-6-14(18)22)19-20-16(21)23-10-12-4-3-5-13(17)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3,(H2,18,22)
InChIKeyADDOEJIAZFEPIE-UHFFFAOYSA-N
XLogP3.41
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 46822650
3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 27624090
3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
CID 142257255
3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 46822901
3-(3-bromophenyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600956
3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 29252467
3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963340
N-[2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 8964139
3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963720
3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 55385710
3-[4-(2-methylpropyl)-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 8963665
3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 27625395

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (CID 51202626) is 3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is CC(C)Cn1c(CCC(N)=O)nnc1SCc1cccc(Br)c1.
What is the InChIKey of 3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is ADDOEJIAZFEPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4OS/c1-11(2)9-21-15(7-6-14(18)22)19-20-16(21)23-10-12-4-3-5-13(17)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3,(H2,18,22).
What are the key properties of 3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 397.34 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 51202626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).