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

C19H17FN4OS — CID 2528476

IUPAC2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C19H17FN4OS/c1-2-12-21-17(25)13-26-19-23-22-18(14-8-10-15(20)11-9-14)24(19)16-6-4-3-5-7-16/h2-11H,1,12-13H2,(H,21,25)
InChIKeyDFCYGBVCCLHDMS-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.47
Rot. Bonds7

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

2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 2528476) has the molecular formula C19H17FN4OS and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID2528476
Molecular FormulaC19H17FN4OS
Molecular Weight368.44 g/mol
Exact Mass368.11
IUPAC Name2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C19H17FN4OS/c1-2-12-21-17(25)13-26-19-23-22-18(14-8-10-15(20)11-9-14)24(19)16-6-4-3-5-7-16/h2-11H,1,12-13H2,(H,21,25)
InChIKeyDFCYGBVCCLHDMS-UHFFFAOYSA-N
XLogP3.47
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.47
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-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
N-(cyclopropylmethyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31166024
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2518552
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2633318
N-[2-(dimethylamino)-2-phenylethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784131
2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2606719
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2639729
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126114683
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 78763499
N-[(4-fluorophenyl)methyl]-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742348
N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8871021
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 42411528

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 2528476) is 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is DFCYGBVCCLHDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4OS/c1-2-12-21-17(25)13-26-19-23-22-18(14-8-10-15(20)11-9-14)24(19)16-6-4-3-5-7-16/h2-11H,1,12-13H2,(H,21,25).
What are the key properties of 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 368.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 2528476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).