N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C14H11FN4O2S — CID 3243337

IUPACN-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccco1
InChIInChI=1S/C14H11FN4O2S/c15-9-3-5-10(6-4-9)19-12(17-18-14(19)22)8-16-13(20)11-2-1-7-21-11/h1-7H,8H2,(H,16,20)(H,18,22)
InChIKeyIIQFFIFLPYAVSV-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.59
Rot. Bonds4

About N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 3243337) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID3243337
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC NameN-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccco1
InChIInChI=1S/C14H11FN4O2S/c15-9-3-5-10(6-4-9)19-12(17-18-14(19)22)8-16-13(20)11-2-1-7-21-11/h1-7H,8H2,(H,16,20)(H,18,22)
InChIKeyIIQFFIFLPYAVSV-UHFFFAOYSA-N
XLogP2.59
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluoroanilino)-2-oxoethyl]-2-furancarboxamide
CID 2221968
4-(4-fluorophenyl)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
CID 2816438
1-(2-Cyanoethyl)-1-(2-fluorophenyl)-3-(furan-2-carbonyl)thiourea
CID 2408422
N-((4-(3,4-dichlorophenyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)furan-2-carboxamide
CID 5091072
2-{[4-(2-furylmethyl)-5-hydroxy-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2814343
N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3548073
5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazole-3-thiol
CID 823751
4-{[(4-Fluorophenyl)amino]thioxomethyl}piperazinyl 2-furyl ketone
CID 799927
Furan-2-carboxylic acid [1-(4-fluoro-phenylthiocarbamoyl)-piperidin-4-yl]-amide
CID 3218703
N-(3,5-difluorophenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide
CID 2990816
N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
CID 3237191
N-({5-Sulfanylidene-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-3-YL}methyl)furan-2-carboxamide
CID 3591743

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 3243337) is N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is O=C(NCc1n[nH]c(=S)n1-c1ccc(F)cc1)c1ccco1.
What is the InChIKey of N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is IIQFFIFLPYAVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c15-9-3-5-10(6-4-9)19-12(17-18-14(19)22)8-16-13(20)11-2-1-7-21-11/h1-7H,8H2,(H,16,20)(H,18,22).
What are the key properties of N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 318.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 3243337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).