4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride

C14H20ClN3 — CID 146109962

IUPAC4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride
SMILESCCCCCn1c[n+](Cc2ccccc2)cn1.[Cl-]
InChIInChI=1S/C14H20N3.ClH/c1-2-3-7-10-17-13-16(12-15-17)11-14-8-5-4-6-9-14;/h4-6,8-9,12-13H,2-3,7,10-11H2,1H3;1H/q+1;/p-1
InChIKeyVYDWLRLHFJZSCC-UHFFFAOYSA-M
MW265.79 g/mol
LogP-0.59
Rot. Bonds6

About 4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride

4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride (PubChem CID 146109962) has the molecular formula C14H20ClN3 and a molecular weight of 265.79 g/mol. Its IUPAC name is 4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride.

Molecular Properties

Compound Name4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride
PubChem CID146109962
Molecular FormulaC14H20ClN3
Molecular Weight265.79 g/mol
Exact Mass265.13
IUPAC Name4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride
SMILESCCCCCn1c[n+](Cc2ccccc2)cn1.[Cl-]
InChIInChI=1S/C14H20N3.ClH/c1-2-3-7-10-17-13-16(12-15-17)11-14-8-5-4-6-9-14;/h4-6,8-9,12-13H,2-3,7,10-11H2,1H3;1H/q+1;/p-1
InChIKeyVYDWLRLHFJZSCC-UHFFFAOYSA-M
XLogP-0.59
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methylphenyl)methyl]-1-pentyl-1,2,4-triazol-4-ium chloride
CID 146109968
1-butyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium
CID 91809619
4-(2-phenylethyl)-1-propyl-1,2,4-triazol-4-ium
CID 91885889
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1-benzyl-3-hexadecyl-4-methylimidazol-1-ium
CID 123734867
1-octyl-1,2,4-triazol-4-ium-4-amine
CID 102465882
N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide
CID 574178
3-(1-decyl-1,2,4-triazol-4-ium-4-yl)-1,1,1-trifluoropropan-2-ol
CID 102355305
1-benzyl-4-tetradecylpyridin-1-ium
CID 69393999
1-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-4-ium
CID 91824699
hexakis(decane);ethylbenzene
CID 173398562

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride?
The IUPAC name of 4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride (CID 146109962) is 4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride.
What is the SMILES notation for 4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride?
The canonical SMILES for 4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride is CCCCCn1c[n+](Cc2ccccc2)cn1.[Cl-].
What is the InChIKey of 4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride?
The InChIKey is VYDWLRLHFJZSCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20N3.ClH/c1-2-3-7-10-17-13-16(12-15-17)11-14-8-5-4-6-9-14;/h4-6,8-9,12-13H,2-3,7,10-11H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride?
4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride has a molecular weight of 265.79 g/mol, XLogP of -0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride is sourced from PubChem (CID 146109962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).