2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine

C10H13N4+ — CID 162403530

IUPAC2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine
SMILESCc1nc(N)[n+](Cc2ccccc2)[nH]1
InChIInChI=1S/C10H12N4/c1-8-12-10(11)14(13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,11,12,13)/p+1
InChIKeyPBHMKTXDYFEAAX-UHFFFAOYSA-O
MW189.24 g/mol
LogP0.64
Rot. Bonds2

About 2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine

2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine (PubChem CID 162403530) has the molecular formula C10H13N4+ and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine.

Molecular Properties

Compound Name2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine
PubChem CID162403530
Molecular FormulaC10H13N4+
Molecular Weight189.24 g/mol
Exact Mass189.11
IUPAC Name2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine
SMILESCc1nc(N)[n+](Cc2ccccc2)[nH]1
InChIInChI=1S/C10H12N4/c1-8-12-10(11)14(13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,11,12,13)/p+1
InChIKeyPBHMKTXDYFEAAX-UHFFFAOYSA-O
XLogP0.64
TPSA58.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-Phenyl-4H-1,2,4-triazol-3-amine
CID 95778
1H-1,2,4-Triazole, 5-phenyl-
CID 18786
N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea
CID 222304
Mls003115328
CID 318161
5-(4-fluorophenyl)-4H-1,2,4-triazol-3-amine
CID 652295
3-methyl-5-phenyl-1H-1,2,4-triazole
CID 594381
1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
CID 12581307
1-[(1R)-1-phenylethyl]-3-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]urea;dihydrochloride
CID 168290234
5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine
CID 2282389
N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide
CID 4247733
N-benzyl-1H-1,2,4-triazol-5-amine
CID 313645
1-benzyl-1H-1,2,4-triazol-5-amine
CID 286341

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine?
The IUPAC name of 2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine (CID 162403530) is 2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine.
What is the SMILES notation for 2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine?
The canonical SMILES for 2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine is Cc1nc(N)[n+](Cc2ccccc2)[nH]1.
What is the InChIKey of 2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine?
The InChIKey is PBHMKTXDYFEAAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N4/c1-8-12-10(11)14(13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,11,12,13)/p+1.
What are the key properties of 2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine?
2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine has a molecular weight of 189.24 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine is sourced from PubChem (CID 162403530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).