2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

C19H16ClFN4OS — CID 16504157

IUPAC2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F
InChIInChI=1S/C19H16ClFN4OS/c1-2-11-22-17(26)12-27-19-24-23-18(13-7-3-4-8-14(13)20)25(19)16-10-6-5-9-15(16)21/h2-10H,1,11-12H2,(H,22,26)
InChIKeyMDTXPNQMGIJHCJ-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.12
Rot. Bonds7

About 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 16504157) has the molecular formula C19H16ClFN4OS and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID16504157
Molecular FormulaC19H16ClFN4OS
Molecular Weight402.88 g/mol
Exact Mass402.07
IUPAC Name2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F
InChIInChI=1S/C19H16ClFN4OS/c1-2-11-22-17(26)12-27-19-24-23-18(13-7-3-4-8-14(13)20)25(19)16-10-6-5-9-15(16)21/h2-10H,1,11-12H2,(H,22,26)
InChIKeyMDTXPNQMGIJHCJ-UHFFFAOYSA-N
XLogP4.12
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.12
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

2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 40811588
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 42966255
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16504144
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 7149655
2-[[5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2433819
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2528476
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 18205319
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 135710263
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 112782226
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazole
CID 42793937
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16504143
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8578135

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 16504157) is 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is MDTXPNQMGIJHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4OS/c1-2-11-22-17(26)12-27-19-24-23-18(13-7-3-4-8-14(13)20)25(19)16-10-6-5-9-15(16)21/h2-10H,1,11-12H2,(H,22,26).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 402.88 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 16504157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).