1-methyl-4-[2-(pyrazol-1-id-3-yloxymethyl)-3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one;yttrium

C13H10F3N6O2SY- — CID 140666982

IUPAC1-methyl-4-[2-(pyrazol-1-id-3-yloxymethyl)-3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one;yttrium
SMILESCn1nnn(-c2cccc(SC(F)(F)F)c2COc2cc[n-]n2)c1=O.[Y]
InChIInChI=1S/C13H10F3N6O2S.Y/c1-21-12(23)22(20-19-21)9-3-2-4-10(25-13(14,15)16)8(9)7-24-11-5-6-17-18-11;/h2-6H,7H2,1H3;/q-1;
InChIKeySZDDNVPTXORYDM-UHFFFAOYSA-N
MW460.23 g/mol
LogP1.51
Rot. Bonds5

About 1-methyl-4-[2-(pyrazol-1-id-3-yloxymethyl)-3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one;yttrium

1-methyl-4-[2-(pyrazol-1-id-3-yloxymethyl)-3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one;yttrium (PubChem CID 140666982) has the molecular formula C13H10F3N6O2SY- and a molecular weight of 460.23 g/mol. Its IUPAC name is 1-methyl-4-[2-(pyrazol-1-id-3-yloxymethyl)-3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one;yttrium.

Molecular Properties

Compound Name1-methyl-4-[2-(pyrazol-1-id-3-yloxymethyl)-3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one;yttrium
PubChem CID140666982
Molecular FormulaC13H10F3N6O2SY-
Molecular Weight460.23 g/mol
Exact Mass459.96
IUPAC Name1-methyl-4-[2-(pyrazol-1-id-3-yloxymethyl)-3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one;yttrium
SMILESCn1nnn(-c2cccc(SC(F)(F)F)c2COc2cc[n-]n2)c1=O.[Y]
InChIInChI=1S/C13H10F3N6O2S.Y/c1-21-12(23)22(20-19-21)9-3-2-4-10(25-13(14,15)16)8(9)7-24-11-5-6-17-18-11;/h2-6H,7H2,1H3;/q-1;
InChIKeySZDDNVPTXORYDM-UHFFFAOYSA-N
XLogP1.51
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.23
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(pyrazol-1-id-3-yloxymethyl)-3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one;yttrium?
The IUPAC name of 1-methyl-4-[2-(pyrazol-1-id-3-yloxymethyl)-3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one;yttrium (CID 140666982) is 1-methyl-4-[2-(pyrazol-1-id-3-yloxymethyl)-3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one;yttrium.
What is the SMILES notation for 1-methyl-4-[2-(pyrazol-1-id-3-yloxymethyl)-3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one;yttrium?
The canonical SMILES for 1-methyl-4-[2-(pyrazol-1-id-3-yloxymethyl)-3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one;yttrium is Cn1nnn(-c2cccc(SC(F)(F)F)c2COc2cc[n-]n2)c1=O.[Y].
What is the InChIKey of 1-methyl-4-[2-(pyrazol-1-id-3-yloxymethyl)-3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one;yttrium?
The InChIKey is SZDDNVPTXORYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N6O2S.Y/c1-21-12(23)22(20-19-21)9-3-2-4-10(25-13(14,15)16)8(9)7-24-11-5-6-17-18-11;/h2-6H,7H2,1H3;/q-1;.
What are the key properties of 1-methyl-4-[2-(pyrazol-1-id-3-yloxymethyl)-3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one;yttrium?
1-methyl-4-[2-(pyrazol-1-id-3-yloxymethyl)-3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one;yttrium has a molecular weight of 460.23 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(pyrazol-1-id-3-yloxymethyl)-3-(trifluoromethylsulfanyl)phenyl]tetrazol-5-one;yttrium is sourced from PubChem (CID 140666982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).