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

C19H18BrN5OS — CID 112770571

IUPACN-(4-bromo-3-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccccn1
InChIInChI=1S/C19H18BrN5OS/c1-3-10-25-18(16-6-4-5-9-21-16)23-24-19(25)27-12-17(26)22-14-7-8-15(20)13(2)11-14/h3-9,11H,1,10,12H2,2H3,(H,22,26)
InChIKeyYWMOKVIPBRYRQF-UHFFFAOYSA-N
MW444.36 g/mol
LogP4.33
Rot. Bonds7

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

N-(4-bromo-3-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 112770571) has the molecular formula C19H18BrN5OS and a molecular weight of 444.36 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID112770571
Molecular FormulaC19H18BrN5OS
Molecular Weight444.36 g/mol
Exact Mass443.04
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccccn1
InChIInChI=1S/C19H18BrN5OS/c1-3-10-25-18(16-6-4-5-9-21-16)23-24-19(25)27-12-17(26)22-14-7-8-15(20)13(2)11-14/h3-9,11H,1,10,12H2,2H3,(H,22,26)
InChIKeyYWMOKVIPBRYRQF-UHFFFAOYSA-N
XLogP4.33
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17381914
4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 2001440
N-(2,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6465543
N-(2-bromo-4,6-difluorophenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2060929
N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378424
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3592993
2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3571464
N-(3,4-dichlorophenyl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729911
N-(2-bromophenyl)-2-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2043457
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2047451
N-(3,4-dimethylphenyl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721111
N-(4-bromophenyl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2209449

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 112770571) is N-(4-bromo-3-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccccn1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YWMOKVIPBRYRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5OS/c1-3-10-25-18(16-6-4-5-9-21-16)23-24-19(25)27-12-17(26)22-14-7-8-15(20)13(2)11-14/h3-9,11H,1,10,12H2,2H3,(H,22,26).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-bromo-3-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 444.36 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 112770571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).