2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide

C14H16ClN5OS — CID 134001517

IUPAC2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESC=CCn1c(N)nnc1SCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN5OS/c1-2-7-20-13(16)18-19-14(20)22-9-12(21)17-8-10-3-5-11(15)6-4-10/h2-6H,1,7-9H2,(H2,16,18)(H,17,21)
InChIKeyJOQKKSXHIRHNKL-UHFFFAOYSA-N
MW337.84 g/mol
LogP2.11
Rot. Bonds7

About 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide

2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 134001517) has the molecular formula C14H16ClN5OS and a molecular weight of 337.84 g/mol. Its IUPAC name is 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID134001517
Molecular FormulaC14H16ClN5OS
Molecular Weight337.84 g/mol
Exact Mass337.08
IUPAC Name2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESC=CCn1c(N)nnc1SCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN5OS/c1-2-7-20-13(16)18-19-14(20)22-9-12(21)17-8-10-3-5-11(15)6-4-10/h2-6H,1,7-9H2,(H2,16,18)(H,17,21)
InChIKeyJOQKKSXHIRHNKL-UHFFFAOYSA-N
XLogP2.11
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717260
N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301391
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19729538
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19731766
N-[(4-chlorophenyl)methyl]-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733133
N-[(4-chlorophenyl)methyl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720366
N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306278
N-[(4-fluoro-3-methylphenyl)methyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31169146
2-[[5-(3-chloro-4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 2213599
2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 134001544
N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126359558
N-benzyl-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1300129

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (CID 134001517) is 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is C=CCn1c(N)nnc1SCC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is JOQKKSXHIRHNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5OS/c1-2-7-20-13(16)18-19-14(20)22-9-12(21)17-8-10-3-5-11(15)6-4-10/h2-6H,1,7-9H2,(H2,16,18)(H,17,21).
What are the key properties of 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?
2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 337.84 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 134001517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).