1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one

C14H15N7O2 — CID 140707203

IUPAC1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1COc1ncncn1
InChIInChI=1S/C14H15N7O2/c1-3-10-5-4-6-12(21-14(22)20(2)18-19-21)11(10)7-23-13-16-8-15-9-17-13/h4-6,8-9H,3,7H2,1-2H3
InChIKeyWKNQKGKGEBOCCO-UHFFFAOYSA-N
MW313.32 g/mol
LogP0.29
Rot. Bonds5

About 1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one

1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 140707203) has the molecular formula C14H15N7O2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID140707203
Molecular FormulaC14H15N7O2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1COc1ncncn1
InChIInChI=1S/C14H15N7O2/c1-3-10-5-4-6-12(21-14(22)20(2)18-19-21)11(10)7-23-13-16-8-15-9-17-13/h4-6,8-9H,3,7H2,1-2H3
InChIKeyWKNQKGKGEBOCCO-UHFFFAOYSA-N
XLogP0.29
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707086
1-[3-ethyl-2-(pyridin-4-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707238
1-[3-ethyl-2-(pyridin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707252
1-[3-ethyl-2-(1,3-oxazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140734483
1-[3-ethyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723864
1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140804085
1-[3-chloro-2-(pyrimidin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707129
1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719218
N-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]propanamide
CID 130318560
1-[3-ethyl-2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90262127
1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719176
1-[3-ethyl-2-[(6-methyl-5-phenyl-2-pyridinyl)oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 121374925

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one (CID 140707203) is 1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one is CCc1cccc(-n2nnn(C)c2=O)c1COc1ncncn1.
What is the InChIKey of 1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is WKNQKGKGEBOCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O2/c1-3-10-5-4-6-12(21-14(22)20(2)18-19-21)11(10)7-23-13-16-8-15-9-17-13/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of 1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 313.32 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140707203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).