6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile

C15H10F4N4OS — CID 15509938

IUPAC6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile
SMILESCC1C=Cc2c(c(C#N)cc(F)c2-n2nc(C(F)(F)F)n(C)c2=S)O1
InChIInChI=1S/C15H10F4N4OS/c1-7-3-4-9-11(10(16)5-8(6-20)12(9)24-7)23-14(25)22(2)13(21-23)15(17,18)19/h3-5,7H,1-2H3
InChIKeyQCJBERAZFWUTGS-UHFFFAOYSA-N
MW370.33 g/mol
LogP3.76
Rot. Bonds1

About 6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile

6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile (PubChem CID 15509938) has the molecular formula C15H10F4N4OS and a molecular weight of 370.33 g/mol. Its IUPAC name is 6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile.

Molecular Properties

Compound Name6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile
PubChem CID15509938
Molecular FormulaC15H10F4N4OS
Molecular Weight370.33 g/mol
Exact Mass370.05
IUPAC Name6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile
SMILESCC1C=Cc2c(c(C#N)cc(F)c2-n2nc(C(F)(F)F)n(C)c2=S)O1
InChIInChI=1S/C15H10F4N4OS/c1-7-3-4-9-11(10(16)5-8(6-20)12(9)24-7)23-14(25)22(2)13(21-23)15(17,18)19/h3-5,7H,1-2H3
InChIKeyQCJBERAZFWUTGS-UHFFFAOYSA-N
XLogP3.76
TPSA55.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-But-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
CID 20798654
5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile
CID 59069007

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile?
The IUPAC name of 6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile (CID 15509938) is 6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile.
What is the SMILES notation for 6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile?
The canonical SMILES for 6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile is CC1C=Cc2c(c(C#N)cc(F)c2-n2nc(C(F)(F)F)n(C)c2=S)O1.
What is the InChIKey of 6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile?
The InChIKey is QCJBERAZFWUTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4OS/c1-7-3-4-9-11(10(16)5-8(6-20)12(9)24-7)23-14(25)22(2)13(21-23)15(17,18)19/h3-5,7H,1-2H3.
What are the key properties of 6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile?
6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile has a molecular weight of 370.33 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile is sourced from PubChem (CID 15509938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).