N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C15H19BrN4O2S — CID 51235611

IUPACN-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCn1cnnc1SC(C)C(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C15H19BrN4O2S/c1-10-4-5-13(12(16)8-10)18-14(21)11(2)23-15-19-17-9-20(15)6-7-22-3/h4-5,8-9,11H,6-7H2,1-3H3,(H,18,21)
InChIKeyAHIRALRHYWHUJU-UHFFFAOYSA-N
MW399.31 g/mol
LogP3.11
Rot. Bonds7

About N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 51235611) has the molecular formula C15H19BrN4O2S and a molecular weight of 399.31 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID51235611
Molecular FormulaC15H19BrN4O2S
Molecular Weight399.31 g/mol
Exact Mass398.04
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCn1cnnc1SC(C)C(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C15H19BrN4O2S/c1-10-4-5-13(12(16)8-10)18-14(21)11(2)23-15-19-17-9-20(15)6-7-22-3/h4-5,8-9,11H,6-7H2,1-3H3,(H,18,21)
InChIKeyAHIRALRHYWHUJU-UHFFFAOYSA-N
XLogP3.11
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624680
(2R)-N-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977829
N-(2,4-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51236371
N-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78759447
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 7743321
N-(2-bromo-4-methylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46639627
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide
CID 55540840
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 51318277
(2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8957888
N-(2-methoxy-5-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51236127
N-cyclohexyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78759545
N-(3-methyl-1,2-oxazol-5-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46688031

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 51235611) is N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COCCn1cnnc1SC(C)C(=O)Nc1ccc(C)cc1Br.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is AHIRALRHYWHUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O2S/c1-10-4-5-13(12(16)8-10)18-14(21)11(2)23-15-19-17-9-20(15)6-7-22-3/h4-5,8-9,11H,6-7H2,1-3H3,(H,18,21).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 399.31 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 51235611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).