2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine

C14H11ClN4 — CID 86677493

IUPAC2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine
SMILESClCc1nc(-c2ccccc2)nn1-c1ccccn1
InChIInChI=1S/C14H11ClN4/c15-10-13-17-14(11-6-2-1-3-7-11)18-19(13)12-8-4-5-9-16-12/h1-9H,10H2
InChIKeyRLALQBFSCDYNTI-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.07
Rot. Bonds3

About 2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine

2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine (PubChem CID 86677493) has the molecular formula C14H11ClN4 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine.

Molecular Properties

Compound Name2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine
PubChem CID86677493
Molecular FormulaC14H11ClN4
Molecular Weight270.72 g/mol
Exact Mass270.07
IUPAC Name2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine
SMILESClCc1nc(-c2ccccc2)nn1-c1ccccn1
InChIInChI=1S/C14H11ClN4/c15-10-13-17-14(11-6-2-1-3-7-11)18-19(13)12-8-4-5-9-16-12/h1-9H,10H2
InChIKeyRLALQBFSCDYNTI-UHFFFAOYSA-N
XLogP3.07
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(chloromethyl)-1,2,4-triazol-1-yl]pyridine
CID 107447271
2-[3-methyl-5-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,4-triazol-1-yl]pyridine
CID 50962004
(3S)-3-[(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazin-2-one
CID 97445877
2-(5-chloro-3-phenyl-1,2,4-triazol-1-yl)pyrimidine
CID 30032592
2-(2,5-diphenyl-1,2,4-triazol-3-yl)pyridine
CID 102454692
(5-phenyl-1-pyridin-2-ylpyrazol-3-yl)methanamine
CID 82071840
5-(chloromethyl)-2-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 125355994
2-phenylpyrimidine
CID 593578
2-(3,5-dimethylpyrazol-1-yl)pyridine
CID 676764
2-[3-(2-phenylethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-1-yl]pyridine
CID 50985323
2-[5-(methylsulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine
CID 50970750
(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methanamine
CID 62732620

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine?
The IUPAC name of 2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine (CID 86677493) is 2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine.
What is the SMILES notation for 2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine?
The canonical SMILES for 2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine is ClCc1nc(-c2ccccc2)nn1-c1ccccn1.
What is the InChIKey of 2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine?
The InChIKey is RLALQBFSCDYNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4/c15-10-13-17-14(11-6-2-1-3-7-11)18-19(13)12-8-4-5-9-16-12/h1-9H,10H2.
What are the key properties of 2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine?
2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine has a molecular weight of 270.72 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine is sourced from PubChem (CID 86677493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).