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

C13H13N6O2SY- — CID 140666970

IUPAC1-methyl-4-[3-methylsulfanyl-2-(pyrazol-1-id-3-yloxymethyl)phenyl]tetrazol-5-one;yttrium
SMILESCSc1cccc(-n2nnn(C)c2=O)c1COc1cc[n-]n1.[Y]
InChIInChI=1S/C13H13N6O2S.Y/c1-18-13(20)19(17-16-18)10-4-3-5-11(22-2)9(10)8-21-12-6-7-14-15-12;/h3-7H,8H2,1-2H3;/q-1;
InChIKeySVMASAQVUXTBSR-UHFFFAOYSA-N
MW406.26 g/mol
LogP0.62
Rot. Bonds5

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

1-methyl-4-[3-methylsulfanyl-2-(pyrazol-1-id-3-yloxymethyl)phenyl]tetrazol-5-one;yttrium (PubChem CID 140666970) has the molecular formula C13H13N6O2SY- and a molecular weight of 406.26 g/mol. Its IUPAC name is 1-methyl-4-[3-methylsulfanyl-2-(pyrazol-1-id-3-yloxymethyl)phenyl]tetrazol-5-one;yttrium.

Molecular Properties

Compound Name1-methyl-4-[3-methylsulfanyl-2-(pyrazol-1-id-3-yloxymethyl)phenyl]tetrazol-5-one;yttrium
PubChem CID140666970
Molecular FormulaC13H13N6O2SY-
Molecular Weight406.26 g/mol
Exact Mass405.99
IUPAC Name1-methyl-4-[3-methylsulfanyl-2-(pyrazol-1-id-3-yloxymethyl)phenyl]tetrazol-5-one;yttrium
SMILESCSc1cccc(-n2nnn(C)c2=O)c1COc1cc[n-]n1.[Y]
InChIInChI=1S/C13H13N6O2S.Y/c1-18-13(20)19(17-16-18)10-4-3-5-11(22-2)9(10)8-21-12-6-7-14-15-12;/h3-7H,8H2,1-2H3;/q-1;
InChIKeySVMASAQVUXTBSR-UHFFFAOYSA-N
XLogP0.62
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
CID 90262124
1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
CID 90262073
1-[3-methoxy-2-(pyridin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707211
1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707178
1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140666949
1-methyl-4-[3-methylsulfanyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118412040
1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707163
1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803347
1-[3-chloro-2-(pyrimidin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707129
1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one
CID 140803538
1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
CID 140804012
1-[3-(difluoromethylsulfanyl)-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140803988

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methylsulfanyl-2-(pyrazol-1-id-3-yloxymethyl)phenyl]tetrazol-5-one;yttrium?
The IUPAC name of 1-methyl-4-[3-methylsulfanyl-2-(pyrazol-1-id-3-yloxymethyl)phenyl]tetrazol-5-one;yttrium (CID 140666970) is 1-methyl-4-[3-methylsulfanyl-2-(pyrazol-1-id-3-yloxymethyl)phenyl]tetrazol-5-one;yttrium.
What is the SMILES notation for 1-methyl-4-[3-methylsulfanyl-2-(pyrazol-1-id-3-yloxymethyl)phenyl]tetrazol-5-one;yttrium?
The canonical SMILES for 1-methyl-4-[3-methylsulfanyl-2-(pyrazol-1-id-3-yloxymethyl)phenyl]tetrazol-5-one;yttrium is CSc1cccc(-n2nnn(C)c2=O)c1COc1cc[n-]n1.[Y].
What is the InChIKey of 1-methyl-4-[3-methylsulfanyl-2-(pyrazol-1-id-3-yloxymethyl)phenyl]tetrazol-5-one;yttrium?
The InChIKey is SVMASAQVUXTBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N6O2S.Y/c1-18-13(20)19(17-16-18)10-4-3-5-11(22-2)9(10)8-21-12-6-7-14-15-12;/h3-7H,8H2,1-2H3;/q-1;.
What are the key properties of 1-methyl-4-[3-methylsulfanyl-2-(pyrazol-1-id-3-yloxymethyl)phenyl]tetrazol-5-one;yttrium?
1-methyl-4-[3-methylsulfanyl-2-(pyrazol-1-id-3-yloxymethyl)phenyl]tetrazol-5-one;yttrium has a molecular weight of 406.26 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methylsulfanyl-2-(pyrazol-1-id-3-yloxymethyl)phenyl]tetrazol-5-one;yttrium is sourced from PubChem (CID 140666970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).