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

C5H8ClN3 — CID 13103100

IUPAC5-(chloromethyl)-1,3-dimethyl-1,2,4-triazole
SMILESCc1nc(CCl)n(C)n1
InChIInChI=1S/C5H8ClN3/c1-4-7-5(3-6)9(2)8-4/h3H2,1-2H3
InChIKeyPDVSHBCOEGYRQB-UHFFFAOYSA-N
MW145.59 g/mol
LogP0.86
Rot. Bonds1

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

5-(chloromethyl)-1,3-dimethyl-1,2,4-triazole (PubChem CID 13103100) has the molecular formula C5H8ClN3 and a molecular weight of 145.59 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-1,2,4-triazole
PubChem CID13103100
Molecular FormulaC5H8ClN3
Molecular Weight145.59 g/mol
Exact Mass145.04
IUPAC Name5-(chloromethyl)-1,3-dimethyl-1,2,4-triazole
SMILESCc1nc(CCl)n(C)n1
InChIInChI=1S/C5H8ClN3/c1-4-7-5(3-6)9(2)8-4/h3H2,1-2H3
InChIKeyPDVSHBCOEGYRQB-UHFFFAOYSA-N
XLogP0.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.59
LogP ≤ 50.86
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-dimethyl-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-1,2,4-triazole (CID 13103100) is 5-(chloromethyl)-1,3-dimethyl-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-1,2,4-triazole is Cc1nc(CCl)n(C)n1.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-1,2,4-triazole?
The InChIKey is PDVSHBCOEGYRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3/c1-4-7-5(3-6)9(2)8-4/h3H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-1,2,4-triazole?
5-(chloromethyl)-1,3-dimethyl-1,2,4-triazole has a molecular weight of 145.59 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-dimethyl-1,2,4-triazole is sourced from PubChem (CID 13103100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).