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

C19H16FN5OS — CID 8871021

IUPACN-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#CCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H16FN5OS/c20-15-7-9-16(10-8-15)25-18(14-5-2-1-3-6-14)23-24-19(25)27-13-17(26)22-12-4-11-21/h1-3,5-10H,4,12-13H2,(H,22,26)
InChIKeyUMJIRJKLLQLVTM-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.20
Rot. Bonds7

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

N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 8871021) has the molecular formula C19H16FN5OS and a molecular weight of 381.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID8871021
Molecular FormulaC19H16FN5OS
Molecular Weight381.44 g/mol
Exact Mass381.11
IUPAC NameN-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#CCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H16FN5OS/c20-15-7-9-16(10-8-15)25-18(14-5-2-1-3-6-14)23-24-19(25)27-13-17(26)22-12-4-11-21/h1-3,5-10H,4,12-13H2,(H,22,26)
InChIKeyUMJIRJKLLQLVTM-UHFFFAOYSA-N
XLogP3.20
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4855000
N-tert-butyl-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2585981
N-(benzylcarbamoyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16532066
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 16532076
N-(2-cyanoethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2086128
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 16532086
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2528476
N-(2,6-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16532097
N-(cyclopropylmethyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31166024
N-(2,5-difluorophenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35589853
N-(2-ethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1317238

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 8871021) is N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is N#CCCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UMJIRJKLLQLVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5OS/c20-15-7-9-16(10-8-15)25-18(14-5-2-1-3-6-14)23-24-19(25)27-13-17(26)22-12-4-11-21/h1-3,5-10H,4,12-13H2,(H,22,26).
What are the key properties of N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 381.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 8871021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).