2-benzyl-5-chloro-4-methyl-1-oxidotriazol-1-ium

C10H10ClN3O — CID 134912506

IUPAC2-benzyl-5-chloro-4-methyl-1-oxidotriazol-1-ium
SMILESCc1nn(Cc2ccccc2)[n+]([O-])c1Cl
InChIInChI=1S/C10H10ClN3O/c1-8-10(11)14(15)13(12-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyBEADVRQYXRCFDN-UHFFFAOYSA-N
MW223.66 g/mol
LogP1.53
Rot. Bonds2

About 2-benzyl-5-chloro-4-methyl-1-oxidotriazol-1-ium

2-benzyl-5-chloro-4-methyl-1-oxidotriazol-1-ium (PubChem CID 134912506) has the molecular formula C10H10ClN3O and a molecular weight of 223.66 g/mol. Its IUPAC name is 2-benzyl-5-chloro-4-methyl-1-oxidotriazol-1-ium.

Molecular Properties

Compound Name2-benzyl-5-chloro-4-methyl-1-oxidotriazol-1-ium
PubChem CID134912506
Molecular FormulaC10H10ClN3O
Molecular Weight223.66 g/mol
Exact Mass223.05
IUPAC Name2-benzyl-5-chloro-4-methyl-1-oxidotriazol-1-ium
SMILESCc1nn(Cc2ccccc2)[n+]([O-])c1Cl
InChIInChI=1S/C10H10ClN3O/c1-8-10(11)14(15)13(12-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyBEADVRQYXRCFDN-UHFFFAOYSA-N
XLogP1.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-chloro-4-methyl-1-oxidotriazol-1-ium?
The IUPAC name of 2-benzyl-5-chloro-4-methyl-1-oxidotriazol-1-ium (CID 134912506) is 2-benzyl-5-chloro-4-methyl-1-oxidotriazol-1-ium.
What is the SMILES notation for 2-benzyl-5-chloro-4-methyl-1-oxidotriazol-1-ium?
The canonical SMILES for 2-benzyl-5-chloro-4-methyl-1-oxidotriazol-1-ium is Cc1nn(Cc2ccccc2)[n+]([O-])c1Cl.
What is the InChIKey of 2-benzyl-5-chloro-4-methyl-1-oxidotriazol-1-ium?
The InChIKey is BEADVRQYXRCFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O/c1-8-10(11)14(15)13(12-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 2-benzyl-5-chloro-4-methyl-1-oxidotriazol-1-ium?
2-benzyl-5-chloro-4-methyl-1-oxidotriazol-1-ium has a molecular weight of 223.66 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-chloro-4-methyl-1-oxidotriazol-1-ium is sourced from PubChem (CID 134912506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).