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

C13H13N7O3 — CID 140707086

IUPAC1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ncncn1
InChIInChI=1S/C13H13N7O3/c1-19-13(21)20(18-17-19)10-4-3-5-11(22-2)9(10)6-23-12-15-7-14-8-16-12/h3-5,7-8H,6H2,1-2H3
InChIKeyWEBOIBMZDXJPFR-UHFFFAOYSA-N
MW315.29 g/mol
LogP-0.26
Rot. Bonds5

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

1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 140707086) has the molecular formula C13H13N7O3 and a molecular weight of 315.29 g/mol. Its IUPAC name is 1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID140707086
Molecular FormulaC13H13N7O3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ncncn1
InChIInChI=1S/C13H13N7O3/c1-19-13(21)20(18-17-19)10-4-3-5-11(22-2)9(10)6-23-12-15-7-14-8-16-12/h3-5,7-8H,6H2,1-2H3
InChIKeyWEBOIBMZDXJPFR-UHFFFAOYSA-N
XLogP-0.26
TPSA109.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707203
1-[3-methoxy-2-(pyridin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707211
methyl N-[[2-methoxy-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
CID 130318263
1-[3-methoxy-2-[[6-(4-methoxyphenyl)-2-pyridinyl]oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 118966113
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-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118459478
1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121384769
1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121368282
1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118236360
1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118033746
1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140804085

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one (CID 140707086) is 1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one is COc1cccc(-n2nnn(C)c2=O)c1COc1ncncn1.
What is the InChIKey of 1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is WEBOIBMZDXJPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O3/c1-19-13(21)20(18-17-19)10-4-3-5-11(22-2)9(10)6-23-12-15-7-14-8-16-12/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 315.29 g/mol, XLogP of -0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140707086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).