5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole

C10H10ClN3 — CID 107447277

IUPAC5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2ncnc2CCl)c1
InChIInChI=1S/C10H10ClN3/c1-8-3-2-4-9(5-8)14-10(6-11)12-7-13-14/h2-5,7H,6H2,1H3
InChIKeyISUFXYJKVCWLNF-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.31
Rot. Bonds2

About 5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole

5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole (PubChem CID 107447277) has the molecular formula C10H10ClN3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole
PubChem CID107447277
Molecular FormulaC10H10ClN3
Molecular Weight207.66 g/mol
Exact Mass207.06
IUPAC Name5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole
SMILESCc1cccc(-n2ncnc2CCl)c1
InChIInChI=1S/C10H10ClN3/c1-8-3-2-4-9(5-8)14-10(6-11)12-7-13-14/h2-5,7H,6H2,1H3
InChIKeyISUFXYJKVCWLNF-UHFFFAOYSA-N
XLogP2.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole (CID 107447277) is 5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole is Cc1cccc(-n2ncnc2CCl)c1.
What is the InChIKey of 5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is ISUFXYJKVCWLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3/c1-8-3-2-4-9(5-8)14-10(6-11)12-7-13-14/h2-5,7H,6H2,1H3.
What are the key properties of 5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole?
5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 207.66 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 107447277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).