1-(4-chlorophenyl)-3,5-dimethyltriazolo[1,5-a]pyridin-8-ium

C14H13ClN3+ — CID 2780787

IUPAC1-(4-chlorophenyl)-3,5-dimethyltriazolo[1,5-a]pyridin-8-ium
SMILESCc1cc[n+]2c(c1)c(C)nn2-c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN3/c1-10-7-8-17-14(9-10)11(2)16-18(17)13-5-3-12(15)4-6-13/h3-9H,1-2H3/q+1
InChIKeyMUQNZEOMAIHHAX-UHFFFAOYSA-N
MW258.73 g/mol
LogP2.88
Rot. Bonds1

About 1-(4-chlorophenyl)-3,5-dimethyltriazolo[1,5-a]pyridin-8-ium

1-(4-chlorophenyl)-3,5-dimethyltriazolo[1,5-a]pyridin-8-ium (PubChem CID 2780787) has the molecular formula C14H13ClN3+ and a molecular weight of 258.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3,5-dimethyltriazolo[1,5-a]pyridin-8-ium.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3,5-dimethyltriazolo[1,5-a]pyridin-8-ium
PubChem CID2780787
Molecular FormulaC14H13ClN3+
Molecular Weight258.73 g/mol
Exact Mass258.08
IUPAC Name1-(4-chlorophenyl)-3,5-dimethyltriazolo[1,5-a]pyridin-8-ium
SMILESCc1cc[n+]2c(c1)c(C)nn2-c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN3/c1-10-7-8-17-14(9-10)11(2)16-18(17)13-5-3-12(15)4-6-13/h3-9H,1-2H3/q+1
InChIKeyMUQNZEOMAIHHAX-UHFFFAOYSA-N
XLogP2.88
TPSA21.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3,5-dimethyltriazolo[1,5-a]pyridin-8-ium?
The IUPAC name of 1-(4-chlorophenyl)-3,5-dimethyltriazolo[1,5-a]pyridin-8-ium (CID 2780787) is 1-(4-chlorophenyl)-3,5-dimethyltriazolo[1,5-a]pyridin-8-ium.
What is the SMILES notation for 1-(4-chlorophenyl)-3,5-dimethyltriazolo[1,5-a]pyridin-8-ium?
The canonical SMILES for 1-(4-chlorophenyl)-3,5-dimethyltriazolo[1,5-a]pyridin-8-ium is Cc1cc[n+]2c(c1)c(C)nn2-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3,5-dimethyltriazolo[1,5-a]pyridin-8-ium?
The InChIKey is MUQNZEOMAIHHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN3/c1-10-7-8-17-14(9-10)11(2)16-18(17)13-5-3-12(15)4-6-13/h3-9H,1-2H3/q+1.
What are the key properties of 1-(4-chlorophenyl)-3,5-dimethyltriazolo[1,5-a]pyridin-8-ium?
1-(4-chlorophenyl)-3,5-dimethyltriazolo[1,5-a]pyridin-8-ium has a molecular weight of 258.73 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3,5-dimethyltriazolo[1,5-a]pyridin-8-ium is sourced from PubChem (CID 2780787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).