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

C8H12N5+ — CID 18726660

IUPAC3,4-dimethyl-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-ium
SMILESCC1=NN=C(c2cc(C)[nH]n2)[NH+]1C
InChIInChI=1S/C8H11N5/c1-5-4-7(11-9-5)8-12-10-6(2)13(8)3/h4H,1-3H3,(H,9,11)/p+1
InChIKeyKWJUGLBEOWJEKP-UHFFFAOYSA-O
MW178.22 g/mol
LogP-0.67
Rot. Bonds1

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

3,4-dimethyl-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-ium (PubChem CID 18726660) has the molecular formula C8H12N5+ and a molecular weight of 178.22 g/mol. Its IUPAC name is 3,4-dimethyl-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name3,4-dimethyl-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-ium
PubChem CID18726660
Molecular FormulaC8H12N5+
Molecular Weight178.22 g/mol
Exact Mass178.11
IUPAC Name3,4-dimethyl-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-ium
SMILESCC1=NN=C(c2cc(C)[nH]n2)[NH+]1C
InChIInChI=1S/C8H11N5/c1-5-4-7(11-9-5)8-12-10-6(2)13(8)3/h4H,1-3H3,(H,9,11)/p+1
InChIKeyKWJUGLBEOWJEKP-UHFFFAOYSA-O
XLogP-0.67
TPSA57.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-(5-methyl-1H-pyrazol-3-yl)methanamine
CID 3157457
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CID 11138670
N-Methyl-1-(5-methyl-1H-pyrazol-3-yl)methanamine dihydrochloride
CID 45075093
Cambridge id 5152652
CID 786812
N,N-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)methanamine
CID 13211728
N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine
CID 70458218
1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}piperazine
CID 120833701
2,2,2-trifluoro-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine
CID 61318545
2,2-difluoro-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine
CID 115407038
Propyl-(5-trifluoromethyl-1h-pyrazol-3-ylmethyl)-amine
CID 119030397
(3R)-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrolidin-3-amine
CID 120833985
N-methyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrolidin-3-amine;hydrochloride
CID 120834167

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-ium?
The IUPAC name of 3,4-dimethyl-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-ium (CID 18726660) is 3,4-dimethyl-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-ium.
What is the SMILES notation for 3,4-dimethyl-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-ium?
The canonical SMILES for 3,4-dimethyl-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-ium is CC1=NN=C(c2cc(C)[nH]n2)[NH+]1C.
What is the InChIKey of 3,4-dimethyl-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-ium?
The InChIKey is KWJUGLBEOWJEKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N5/c1-5-4-7(11-9-5)8-12-10-6(2)13(8)3/h4H,1-3H3,(H,9,11)/p+1.
What are the key properties of 3,4-dimethyl-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-ium?
3,4-dimethyl-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-ium has a molecular weight of 178.22 g/mol, XLogP of -0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-4-ium is sourced from PubChem (CID 18726660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).