2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C14H11FN4O2S — CID 71005709

IUPAC2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(Nc1ccccc1)C(F)Sc1n[nH]c(-c2ccoc2)n1
InChIInChI=1S/C14H11FN4O2S/c15-11(13(20)16-10-4-2-1-3-5-10)22-14-17-12(18-19-14)9-6-7-21-8-9/h1-8,11H,(H,16,20)(H,17,18,19)
InChIKeyNCLNXWZSAYOWIB-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.09
Rot. Bonds5

About 2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 71005709) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID71005709
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC Name2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(Nc1ccccc1)C(F)Sc1n[nH]c(-c2ccoc2)n1
InChIInChI=1S/C14H11FN4O2S/c15-11(13(20)16-10-4-2-1-3-5-10)22-14-17-12(18-19-14)9-6-7-21-8-9/h1-8,11H,(H,16,20)(H,17,18,19)
InChIKeyNCLNXWZSAYOWIB-UHFFFAOYSA-N
XLogP3.09
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 71005743
2-hydroxy-N-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 71005776
3,3,3-trifluoro-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 71006069
2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005958
3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 71006324
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545
N-phenyl-2-[(5-thiophen-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 71006382
N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18283216
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7538172
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7556553
(2R)-N-(3-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908329
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 7908438

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 71005709) is 2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is O=C(Nc1ccccc1)C(F)Sc1n[nH]c(-c2ccoc2)n1.
What is the InChIKey of 2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is NCLNXWZSAYOWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c15-11(13(20)16-10-4-2-1-3-5-10)22-14-17-12(18-19-14)9-6-7-21-8-9/h1-8,11H,(H,16,20)(H,17,18,19).
What are the key properties of 2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 318.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 71005709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).