5-[[5-(4-fluoroanilino)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carbaldehyde

C14H11FN4O2S — CID 87827002

IUPAC5-[[5-(4-fluoroanilino)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(CSc2n[nH]c(Nc3ccc(F)cc3)n2)o1
InChIInChI=1S/C14H11FN4O2S/c15-9-1-3-10(4-2-9)16-13-17-14(19-18-13)22-8-12-6-5-11(7-20)21-12/h1-7H,8H2,(H2,16,17,18,19)
InChIKeyUSQQHLGLOVLGTK-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.39
Rot. Bonds6

About 5-[[5-(4-fluoroanilino)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carbaldehyde

5-[[5-(4-fluoroanilino)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carbaldehyde (PubChem CID 87827002) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is 5-[[5-(4-fluoroanilino)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[[5-(4-fluoroanilino)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carbaldehyde
PubChem CID87827002
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC Name5-[[5-(4-fluoroanilino)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(CSc2n[nH]c(Nc3ccc(F)cc3)n2)o1
InChIInChI=1S/C14H11FN4O2S/c15-9-1-3-10(4-2-9)16-13-17-14(19-18-13)22-8-12-6-5-11(7-20)21-12/h1-7H,8H2,(H2,16,17,18,19)
InChIKeyUSQQHLGLOVLGTK-UHFFFAOYSA-N
XLogP3.39
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-fluoroanilino)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carbaldehyde?
The IUPAC name of 5-[[5-(4-fluoroanilino)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carbaldehyde (CID 87827002) is 5-[[5-(4-fluoroanilino)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[[5-(4-fluoroanilino)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[[5-(4-fluoroanilino)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carbaldehyde is O=Cc1ccc(CSc2n[nH]c(Nc3ccc(F)cc3)n2)o1.
What is the InChIKey of 5-[[5-(4-fluoroanilino)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carbaldehyde?
The InChIKey is USQQHLGLOVLGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c15-9-1-3-10(4-2-9)16-13-17-14(19-18-13)22-8-12-6-5-11(7-20)21-12/h1-7H,8H2,(H2,16,17,18,19).
What are the key properties of 5-[[5-(4-fluoroanilino)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carbaldehyde?
5-[[5-(4-fluoroanilino)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carbaldehyde has a molecular weight of 318.33 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-fluoroanilino)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carbaldehyde is sourced from PubChem (CID 87827002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).