3-[[4-(chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole

C8H11ClN6 — CID 62399523

IUPAC3-[[4-(chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(Cn2cc(CCl)nn2)n1C
InChIInChI=1S/C8H11ClN6/c1-6-10-12-8(14(6)2)5-15-4-7(3-9)11-13-15/h4H,3,5H2,1-2H3
InChIKeyLYAIBFDFYNKNGV-UHFFFAOYSA-N
MW226.67 g/mol
LogP0.50
Rot. Bonds3

About 3-[[4-(chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole

3-[[4-(chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 62399523) has the molecular formula C8H11ClN6 and a molecular weight of 226.67 g/mol. Its IUPAC name is 3-[[4-(chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[4-(chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID62399523
Molecular FormulaC8H11ClN6
Molecular Weight226.67 g/mol
Exact Mass226.07
IUPAC Name3-[[4-(chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(Cn2cc(CCl)nn2)n1C
InChIInChI=1S/C8H11ClN6/c1-6-10-12-8(14(6)2)5-15-4-7(3-9)11-13-15/h4H,3,5H2,1-2H3
InChIKeyLYAIBFDFYNKNGV-UHFFFAOYSA-N
XLogP0.50
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.67
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[[4-(chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[[4-(chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole (CID 62399523) is 3-[[4-(chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[[4-(chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[[4-(chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(Cn2cc(CCl)nn2)n1C.
What is the InChIKey of 3-[[4-(chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is LYAIBFDFYNKNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN6/c1-6-10-12-8(14(6)2)5-15-4-7(3-9)11-13-15/h4H,3,5H2,1-2H3.
What are the key properties of 3-[[4-(chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
3-[[4-(chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 226.67 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 62399523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).