1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one

C24H16N4O3S — CID 166450510

IUPAC1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one
SMILESO=c1cc(Cn2cc(CSc3nc4ccccc4o3)nn2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C24H16N4O3S/c29-22-11-16(23-18-6-2-1-5-15(18)9-10-21(23)30-22)12-28-13-17(26-27-28)14-32-24-25-19-7-3-4-8-20(19)31-24/h1-11,13H,12,14H2
InChIKeyFAKMGQGXWVDQLA-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.02
Rot. Bonds5

About 1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one

1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one (PubChem CID 166450510) has the molecular formula C24H16N4O3S and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one
PubChem CID166450510
Molecular FormulaC24H16N4O3S
Molecular Weight440.48 g/mol
Exact Mass440.09
IUPAC Name1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one
SMILESO=c1cc(Cn2cc(CSc3nc4ccccc4o3)nn2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C24H16N4O3S/c29-22-11-16(23-18-6-2-1-5-15(18)9-10-21(23)30-22)12-28-13-17(26-27-28)14-32-24-25-19-7-3-4-8-20(19)31-24/h1-11,13H,12,14H2
InChIKeyFAKMGQGXWVDQLA-UHFFFAOYSA-N
XLogP5.02
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzonitrile
CID 155814310
1-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 164614722
2-[[1-[[3-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-5-[[1-[[4-[4-[[4-[[3,5-bis[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]phenoxy]methyl]triazol-1-yl]methyl]phenyl]sulfonylphenyl]methyl]triazol-4-yl]methoxy]phenyl]methyl]triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 102497220
4-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-N-(4-methoxyphenyl)benzamide
CID 154732458
2-[[1-(2-fluorophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643681
2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643682
2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643696
3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 3966671
1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633354
1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7661528
3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 3917388
1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 9103245

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one (CID 166450510) is 1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one is O=c1cc(Cn2cc(CSc3nc4ccccc4o3)nn2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one?
The InChIKey is FAKMGQGXWVDQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O3S/c29-22-11-16(23-18-6-2-1-5-15(18)9-10-21(23)30-22)12-28-13-17(26-27-28)14-32-24-25-19-7-3-4-8-20(19)31-24/h1-11,13H,12,14H2.
What are the key properties of 1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one?
1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one has a molecular weight of 440.48 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 166450510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).