4-methyl-4H-1,2,4-triazol-4-ium

C3H6N3+ — CID 172868165

IUPAC4-methyl-4H-1,2,4-triazol-4-ium
SMILESC[NH+]1C=NN=C1
InChIInChI=1S/C3H5N3/c1-6-2-4-5-3-6/h2-3H,1H3/p+1
InChIKeyXILPCSMEKCBYFO-UHFFFAOYSA-O
MW84.10 g/mol
LogP-1.51
Rot. Bonds

About 4-methyl-4H-1,2,4-triazol-4-ium

4-methyl-4H-1,2,4-triazol-4-ium (PubChem CID 172868165) has the molecular formula C3H6N3+ and a molecular weight of 84.10 g/mol. Its IUPAC name is 4-methyl-4H-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-methyl-4H-1,2,4-triazol-4-ium
PubChem CID172868165
Molecular FormulaC3H6N3+
Molecular Weight84.10 g/mol
Exact Mass84.06
IUPAC Name4-methyl-4H-1,2,4-triazol-4-ium
SMILESC[NH+]1C=NN=C1
InChIInChI=1S/C3H5N3/c1-6-2-4-5-3-6/h2-3H,1H3/p+1
InChIKeyXILPCSMEKCBYFO-UHFFFAOYSA-O
XLogP-1.51
TPSA29.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.10
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4H-1,2,4-triazol-4-ium?
The IUPAC name of 4-methyl-4H-1,2,4-triazol-4-ium (CID 172868165) is 4-methyl-4H-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-methyl-4H-1,2,4-triazol-4-ium?
The canonical SMILES for 4-methyl-4H-1,2,4-triazol-4-ium is C[NH+]1C=NN=C1.
What is the InChIKey of 4-methyl-4H-1,2,4-triazol-4-ium?
The InChIKey is XILPCSMEKCBYFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H5N3/c1-6-2-4-5-3-6/h2-3H,1H3/p+1.
What are the key properties of 4-methyl-4H-1,2,4-triazol-4-ium?
4-methyl-4H-1,2,4-triazol-4-ium has a molecular weight of 84.10 g/mol, XLogP of -1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4H-1,2,4-triazol-4-ium is sourced from PubChem (CID 172868165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).