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

C8H12N5+ — CID 18726646

IUPAC3,4-dimethyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium
SMILESCC1=NN=C(c2ccnn2C)[NH+]1C
InChIInChI=1S/C8H11N5/c1-6-10-11-8(12(6)2)7-4-5-9-13(7)3/h4-5H,1-3H3/p+1
InChIKeyLCVUSYNAAKBBMT-UHFFFAOYSA-O
MW178.22 g/mol
LogP-0.97
Rot. Bonds1

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

3,4-dimethyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium (PubChem CID 18726646) has the molecular formula C8H12N5+ and a molecular weight of 178.22 g/mol. Its IUPAC name is 3,4-dimethyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name3,4-dimethyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium
PubChem CID18726646
Molecular FormulaC8H12N5+
Molecular Weight178.22 g/mol
Exact Mass178.11
IUPAC Name3,4-dimethyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium
SMILESCC1=NN=C(c2ccnn2C)[NH+]1C
InChIInChI=1S/C8H11N5/c1-6-10-11-8(12(6)2)7-4-5-9-13(7)3/h4-5H,1-3H3/p+1
InChIKeyLCVUSYNAAKBBMT-UHFFFAOYSA-O
XLogP-0.97
TPSA46.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium?
The IUPAC name of 3,4-dimethyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium (CID 18726646) is 3,4-dimethyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium.
What is the SMILES notation for 3,4-dimethyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium?
The canonical SMILES for 3,4-dimethyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium is CC1=NN=C(c2ccnn2C)[NH+]1C.
What is the InChIKey of 3,4-dimethyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium?
The InChIKey is LCVUSYNAAKBBMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N5/c1-6-10-11-8(12(6)2)7-4-5-9-13(7)3/h4-5H,1-3H3/p+1.
What are the key properties of 3,4-dimethyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium?
3,4-dimethyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium has a molecular weight of 178.22 g/mol, XLogP of -0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(2-methylpyrazol-3-yl)-4H-1,2,4-triazol-4-ium is sourced from PubChem (CID 18726646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).