3-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentane-2,4-dione

C21H17FN4O2S — CID 4643339

IUPAC3-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentane-2,4-dione
SMILESCC(=O)C(Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)C(C)=O
InChIInChI=1S/C21H17FN4O2S/c1-12(27)19(13(2)28)29-21-25-24-20(26(21)15-9-7-14(22)8-10-15)17-11-23-18-6-4-3-5-16(17)18/h3-11,19,23H,1-2H3
InChIKeyTYPCZRHWHNIVNT-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.19
Rot. Bonds6

About 3-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentane-2,4-dione

3-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentane-2,4-dione (PubChem CID 4643339) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentane-2,4-dione
PubChem CID4643339
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name3-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentane-2,4-dione
SMILESCC(=O)C(Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)C(C)=O
InChIInChI=1S/C21H17FN4O2S/c1-12(27)19(13(2)28)29-21-25-24-20(26(21)15-9-7-14(22)8-10-15)17-11-23-18-6-4-3-5-16(17)18/h3-11,19,23H,1-2H3
InChIKeyTYPCZRHWHNIVNT-UHFFFAOYSA-N
XLogP4.19
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentane-2,4-dione?
The IUPAC name of 3-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentane-2,4-dione (CID 4643339) is 3-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentane-2,4-dione.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentane-2,4-dione?
The canonical SMILES for 3-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentane-2,4-dione is CC(=O)C(Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)C(C)=O.
What is the InChIKey of 3-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentane-2,4-dione?
The InChIKey is TYPCZRHWHNIVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-12(27)19(13(2)28)29-21-25-24-20(26(21)15-9-7-14(22)8-10-15)17-11-23-18-6-4-3-5-16(17)18/h3-11,19,23H,1-2H3.
What are the key properties of 3-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentane-2,4-dione?
3-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentane-2,4-dione has a molecular weight of 408.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentane-2,4-dione is sourced from PubChem (CID 4643339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).