2-phenyl-1-propyltriazol-1-ium chloride

C11H14ClN3 — CID 163986412

IUPAC2-phenyl-1-propyltriazol-1-ium chloride
SMILESCCC[n+]1ccnn1-c1ccccc1.[Cl-]
InChIInChI=1S/C11H14N3.ClH/c1-2-9-13-10-8-12-14(13)11-6-4-3-5-7-11;/h3-8,10H,2,9H2,1H3;1H/q+1;/p-1
InChIKeyTWSYFJCMXNZVAY-UHFFFAOYSA-M
MW223.71 g/mol
LogP-1.43
Rot. Bonds3

About 2-phenyl-1-propyltriazol-1-ium chloride

2-phenyl-1-propyltriazol-1-ium chloride (PubChem CID 163986412) has the molecular formula C11H14ClN3 and a molecular weight of 223.71 g/mol. Its IUPAC name is 2-phenyl-1-propyltriazol-1-ium chloride.

Molecular Properties

Compound Name2-phenyl-1-propyltriazol-1-ium chloride
PubChem CID163986412
Molecular FormulaC11H14ClN3
Molecular Weight223.71 g/mol
Exact Mass223.09
IUPAC Name2-phenyl-1-propyltriazol-1-ium chloride
SMILESCCC[n+]1ccnn1-c1ccccc1.[Cl-]
InChIInChI=1S/C11H14N3.ClH/c1-2-9-13-10-8-12-14(13)11-6-4-3-5-7-11;/h3-8,10H,2,9H2,1H3;1H/q+1;/p-1
InChIKeyTWSYFJCMXNZVAY-UHFFFAOYSA-M
XLogP-1.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.71
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71338558
5-hexyl-2,3-diphenyltetrazol-2-ium chloride
CID 15115086
5-butyl-2,3-diphenyltetrazol-2-ium
CID 2916216
4-benzyl-1-propylpyridin-1-ium iodide
CID 17385788
4-(1-methyltriazol-1-ium-2-yl)pyridine
CID 58769485
5-ethyl-2-methyl-3-phenyltetrazol-2-ium
CID 22973548
5-methyl-2,3-diphenyltetrazol-2-ium chloride
CID 13010650
5-methyl-1-phenyl-4-propyl-1,2,4-triazol-4-ium-3-thiolate
CID 15765967
dichloromethane;2,3,5-triphenyltetrazol-2-ium;chloride
CID 155317226
2,3,5-triphenyltetrazol-2-ium;chloride;hydrate
CID 23288416
2-phenyl-N-propylpyrazol-3-amine
CID 54170155
1-butyl-4-phenylpyridin-1-ium
CID 14317875

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-propyltriazol-1-ium chloride?
The IUPAC name of 2-phenyl-1-propyltriazol-1-ium chloride (CID 163986412) is 2-phenyl-1-propyltriazol-1-ium chloride.
What is the SMILES notation for 2-phenyl-1-propyltriazol-1-ium chloride?
The canonical SMILES for 2-phenyl-1-propyltriazol-1-ium chloride is CCC[n+]1ccnn1-c1ccccc1.[Cl-].
What is the InChIKey of 2-phenyl-1-propyltriazol-1-ium chloride?
The InChIKey is TWSYFJCMXNZVAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N3.ClH/c1-2-9-13-10-8-12-14(13)11-6-4-3-5-7-11;/h3-8,10H,2,9H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-phenyl-1-propyltriazol-1-ium chloride?
2-phenyl-1-propyltriazol-1-ium chloride has a molecular weight of 223.71 g/mol, XLogP of -1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-propyltriazol-1-ium chloride is sourced from PubChem (CID 163986412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).