4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one

C28H18FN3O2S — CID 155809472

IUPAC4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one
SMILESO=c1cc(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c2ccc3ccccc3c2o1
InChIInChI=1S/C28H18FN3O2S/c29-21-11-13-22(14-12-21)32-27(19-7-2-1-3-8-19)30-31-28(32)35-17-20-16-25(33)34-26-23-9-5-4-6-18(23)10-15-24(20)26/h1-16H,17H2
InChIKeyACQIXHGHKHOCED-UHFFFAOYSA-N
MW479.54 g/mol
LogP6.63
Rot. Bonds5

About 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one

4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one (PubChem CID 155809472) has the molecular formula C28H18FN3O2S and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one
PubChem CID155809472
Molecular FormulaC28H18FN3O2S
Molecular Weight479.54 g/mol
Exact Mass479.11
IUPAC Name4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one
SMILESO=c1cc(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c2ccc3ccccc3c2o1
InChIInChI=1S/C28H18FN3O2S/c29-21-11-13-22(14-12-21)32-27(19-7-2-1-3-8-19)30-31-28(32)35-17-20-16-25(33)34-26-23-9-5-4-6-18(23)10-15-24(20)26/h1-16H,17H2
InChIKeyACQIXHGHKHOCED-UHFFFAOYSA-N
XLogP6.63
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 3943421
6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 155815431
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 7207040
3-benzylsulfanyl-5-(3-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazole
CID 82017658
1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633354
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 31177480
7-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482334
3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3838840
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 53277856
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one?
The IUPAC name of 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one (CID 155809472) is 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one is O=c1cc(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c2ccc3ccccc3c2o1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one?
The InChIKey is ACQIXHGHKHOCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18FN3O2S/c29-21-11-13-22(14-12-21)32-27(19-7-2-1-3-8-19)30-31-28(32)35-17-20-16-25(33)34-26-23-9-5-4-6-18(23)10-15-24(20)26/h1-16H,17H2.
What are the key properties of 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one?
4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one has a molecular weight of 479.54 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one is sourced from PubChem (CID 155809472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).