1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one

C13H11IN6O2 — CID 140707163

IUPAC1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(I)c2COc2cnccn2)c1=O
InChIInChI=1S/C13H11IN6O2/c1-19-13(21)20(18-17-19)11-4-2-3-10(14)9(11)8-22-12-7-15-5-6-16-12/h2-7H,8H2,1H3
InChIKeyGDKNIBPSMMHBPD-UHFFFAOYSA-N
MW410.18 g/mol
LogP0.94
Rot. Bonds4

About 1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one

1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 140707163) has the molecular formula C13H11IN6O2 and a molecular weight of 410.18 g/mol. Its IUPAC name is 1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID140707163
Molecular FormulaC13H11IN6O2
Molecular Weight410.18 g/mol
Exact Mass410.00
IUPAC Name1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(I)c2COc2cnccn2)c1=O
InChIInChI=1S/C13H11IN6O2/c1-19-13(21)20(18-17-19)11-4-2-3-10(14)9(11)8-22-12-7-15-5-6-16-12/h2-7H,8H2,1H3
InChIKeyGDKNIBPSMMHBPD-UHFFFAOYSA-N
XLogP0.94
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-iodo-2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 163767654
1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one
CID 118535557
methyl N-[[2-iodo-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
CID 130318574
1-[3-ethyl-2-(pyridin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707252
1-[3-methoxy-2-(pyridin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707211
1-methyl-4-[3-methyl-2-[[6-(4-methylphenyl)pyrazin-2-yl]oxymethyl]phenyl]tetrazol-5-one
CID 118965490
1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707178
1-[2-[(2,5-dimethyl-4-pyrazin-2-ylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121367388
1-[3-ethyl-2-(pyridin-4-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707238
1-[3-chloro-2-(pyrimidin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707129
1-[3-ethoxy-2-(pyridin-4-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707195
1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707203

Frequently Asked Questions

What is the IUPAC name of 1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one (CID 140707163) is 1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(I)c2COc2cnccn2)c1=O.
What is the InChIKey of 1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is GDKNIBPSMMHBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN6O2/c1-19-13(21)20(18-17-19)11-4-2-3-10(14)9(11)8-22-12-7-15-5-6-16-12/h2-7H,8H2,1H3.
What are the key properties of 1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 410.18 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140707163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).