3-(methoxymethyl)-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium

C9H14N5O+ — CID 18726722

IUPAC3-(methoxymethyl)-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium
SMILESCOCC1=NN=C(c2ccnn2C)[NH+]1C
InChIInChI=1S/C9H13N5O/c1-13-8(6-15-3)11-12-9(13)7-4-5-10-14(7)2/h4-5H,6H2,1-3H3/p+1
InChIKeySAJXWXCOOCSHHQ-UHFFFAOYSA-O
MW208.24 g/mol
LogP-1.35
Rot. Bonds3

About 3-(methoxymethyl)-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium

3-(methoxymethyl)-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium (PubChem CID 18726722) has the molecular formula C9H14N5O+ and a molecular weight of 208.24 g/mol. Its IUPAC name is 3-(methoxymethyl)-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name3-(methoxymethyl)-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium
PubChem CID18726722
Molecular FormulaC9H14N5O+
Molecular Weight208.24 g/mol
Exact Mass208.12
IUPAC Name3-(methoxymethyl)-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium
SMILESCOCC1=NN=C(c2ccnn2C)[NH+]1C
InChIInChI=1S/C9H13N5O/c1-13-8(6-15-3)11-12-9(13)7-4-5-10-14(7)2/h4-5H,6H2,1-3H3/p+1
InChIKeySAJXWXCOOCSHHQ-UHFFFAOYSA-O
XLogP-1.35
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium?
The IUPAC name of 3-(methoxymethyl)-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium (CID 18726722) is 3-(methoxymethyl)-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium.
What is the SMILES notation for 3-(methoxymethyl)-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium?
The canonical SMILES for 3-(methoxymethyl)-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium is COCC1=NN=C(c2ccnn2C)[NH+]1C.
What is the InChIKey of 3-(methoxymethyl)-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium?
The InChIKey is SAJXWXCOOCSHHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13N5O/c1-13-8(6-15-3)11-12-9(13)7-4-5-10-14(7)2/h4-5H,6H2,1-3H3/p+1.
What are the key properties of 3-(methoxymethyl)-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium?
3-(methoxymethyl)-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium has a molecular weight of 208.24 g/mol, XLogP of -1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-4-methyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium is sourced from PubChem (CID 18726722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).