2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyridine

C9H9ClN4 — CID 178122835

IUPAC2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyridine
SMILESCn1ncnc1Cc1ccc(Cl)nc1
InChIInChI=1S/C9H9ClN4/c1-14-9(12-6-13-14)4-7-2-3-8(10)11-5-7/h2-3,5-6H,4H2,1H3
InChIKeyMTMAOJBGZSOVEC-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.45
Rot. Bonds2

About 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyridine

2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyridine (PubChem CID 178122835) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyridine
PubChem CID178122835
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyridine
SMILESCn1ncnc1Cc1ccc(Cl)nc1
InChIInChI=1S/C9H9ClN4/c1-14-9(12-6-13-14)4-7-2-3-8(10)11-5-7/h2-3,5-6H,4H2,1H3
InChIKeyMTMAOJBGZSOVEC-UHFFFAOYSA-N
XLogP1.45
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyridine?
The IUPAC name of 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyridine (CID 178122835) is 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyridine.
What is the SMILES notation for 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyridine?
The canonical SMILES for 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyridine is Cn1ncnc1Cc1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyridine?
The InChIKey is MTMAOJBGZSOVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c1-14-9(12-6-13-14)4-7-2-3-8(10)11-5-7/h2-3,5-6H,4H2,1H3.
What are the key properties of 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyridine?
2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyridine has a molecular weight of 208.65 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyridine is sourced from PubChem (CID 178122835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).