N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H19BrN4OS — CID 17136522

IUPACN-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(CC)nnc1SCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C16H19BrN4OS/c1-4-8-21-14(5-2)19-20-16(21)23-10-15(22)18-13-7-6-12(17)9-11(13)3/h4,6-7,9H,1,5,8,10H2,2-3H3,(H,18,22)
InChIKeyYURNTZXWJUIOPO-UHFFFAOYSA-N
MW395.33 g/mol
LogP3.83
Rot. Bonds7

About N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 17136522) has the molecular formula C16H19BrN4OS and a molecular weight of 395.33 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID17136522
Molecular FormulaC16H19BrN4OS
Molecular Weight395.33 g/mol
Exact Mass394.05
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(CC)nnc1SCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C16H19BrN4OS/c1-4-8-21-14(5-2)19-20-16(21)23-10-15(22)18-13-7-6-12(17)9-11(13)3/h4,6-7,9H,1,5,8,10H2,2-3H3,(H,18,22)
InChIKeyYURNTZXWJUIOPO-UHFFFAOYSA-N
XLogP3.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126359457
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126355325
N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 5096830
N-(4-bromo-2-methylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378487
N-(4-bromo-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 45007093
N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126358412
N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361393
N-(4-bromo-2-chlorophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304714
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 16513843
N-(4-chloro-2-methylphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126362843
2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 2979492
N-(2,4-dimethylphenyl)-2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4618440

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 17136522) is N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(CC)nnc1SCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YURNTZXWJUIOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4OS/c1-4-8-21-14(5-2)19-20-16(21)23-10-15(22)18-13-7-6-12(17)9-11(13)3/h4,6-7,9H,1,5,8,10H2,2-3H3,(H,18,22).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 395.33 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17136522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).