1-(chloromethyl)-1,2,4-triazole

C3H4ClN3 — CID 3743882

IUPAC1-(chloromethyl)-1,2,4-triazole
SMILESClCn1cncn1
InChIInChI=1S/C3H4ClN3/c4-1-7-3-5-2-6-7/h2-3H,1H2
InChIKeyPXNMFQMREJNQQT-UHFFFAOYSA-N
MW117.54 g/mol
LogP0.47
Rot. Bonds1

About 1-(chloromethyl)-1,2,4-triazole

1-(chloromethyl)-1,2,4-triazole (PubChem CID 3743882) has the molecular formula C3H4ClN3 and a molecular weight of 117.54 g/mol. Its IUPAC name is 1-(chloromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(chloromethyl)-1,2,4-triazole
PubChem CID3743882
Molecular FormulaC3H4ClN3
Molecular Weight117.54 g/mol
Exact Mass117.01
IUPAC Name1-(chloromethyl)-1,2,4-triazole
SMILESClCn1cncn1
InChIInChI=1S/C3H4ClN3/c4-1-7-3-5-2-6-7/h2-3H,1H2
InChIKeyPXNMFQMREJNQQT-UHFFFAOYSA-N
XLogP0.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.54
LogP ≤ 50.47
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 1-(chloromethyl)-1,2,4-triazole?
The IUPAC name of 1-(chloromethyl)-1,2,4-triazole (CID 3743882) is 1-(chloromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(chloromethyl)-1,2,4-triazole?
The canonical SMILES for 1-(chloromethyl)-1,2,4-triazole is ClCn1cncn1.
What is the InChIKey of 1-(chloromethyl)-1,2,4-triazole?
The InChIKey is PXNMFQMREJNQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClN3/c4-1-7-3-5-2-6-7/h2-3H,1H2.
What are the key properties of 1-(chloromethyl)-1,2,4-triazole?
1-(chloromethyl)-1,2,4-triazole has a molecular weight of 117.54 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-1,2,4-triazole is sourced from PubChem (CID 3743882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).