1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one

C17H11F3N4O2S — CID 9103245

IUPAC1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESNn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1C(F)(F)F
InChIInChI=1S/C17H11F3N4O2S/c18-17(19,20)15-22-23-16(24(15)21)27-8-10-7-13(25)26-12-6-5-9-3-1-2-4-11(9)14(10)12/h1-7H,8,21H2
InChIKeyYAPONHWYCROXMP-UHFFFAOYSA-N
MW392.36 g/mol
LogP3.56
Rot. Bonds3

About 1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one

1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 9103245) has the molecular formula C17H11F3N4O2S and a molecular weight of 392.36 g/mol. Its IUPAC name is 1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
PubChem CID9103245
Molecular FormulaC17H11F3N4O2S
Molecular Weight392.36 g/mol
Exact Mass392.06
IUPAC Name1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESNn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1C(F)(F)F
InChIInChI=1S/C17H11F3N4O2S/c18-17(19,20)15-22-23-16(24(15)21)27-8-10-7-13(25)26-12-6-5-9-3-1-2-4-11(9)14(10)12/h1-7H,8,21H2
InChIKeyYAPONHWYCROXMP-UHFFFAOYSA-N
XLogP3.56
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 3944868
1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633354
N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16534016
1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7484690
1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633321
1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7661528
1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 112782015
1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 2411049
3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 3966671
1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 4819798
1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2669083
1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 2632371

Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (CID 9103245) is 1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is Nn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nnc1C(F)(F)F.
What is the InChIKey of 1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The InChIKey is YAPONHWYCROXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2S/c18-17(19,20)15-22-23-16(24(15)21)27-8-10-7-13(25)26-12-6-5-9-3-1-2-4-11(9)14(10)12/h1-7H,8,21H2.
What are the key properties of 1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 392.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 9103245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).