3-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole;hydrochloride

C7H13Cl2N3 — CID 119032045

IUPAC3-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole;hydrochloride
SMILESCC(C)(C)c1n[nH]c(CCl)n1.Cl
InChIInChI=1S/C7H12ClN3.ClH/c1-7(2,3)6-9-5(4-8)10-11-6;/h4H2,1-3H3,(H,9,10,11);1H
InChIKeyYEQLIHFCCLMOIK-UHFFFAOYSA-N
MW210.11 g/mol
LogP2.26
Rot. Bonds1

About 3-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole;hydrochloride

3-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole;hydrochloride (PubChem CID 119032045) has the molecular formula C7H13Cl2N3 and a molecular weight of 210.11 g/mol. Its IUPAC name is 3-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole;hydrochloride
PubChem CID119032045
Molecular FormulaC7H13Cl2N3
Molecular Weight210.11 g/mol
Exact Mass209.05
IUPAC Name3-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole;hydrochloride
SMILESCC(C)(C)c1n[nH]c(CCl)n1.Cl
InChIInChI=1S/C7H12ClN3.ClH/c1-7(2,3)6-9-5(4-8)10-11-6;/h4H2,1-3H3,(H,9,10,11);1H
InChIKeyYEQLIHFCCLMOIK-UHFFFAOYSA-N
XLogP2.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole;hydrochloride (CID 119032045) is 3-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole;hydrochloride is CC(C)(C)c1n[nH]c(CCl)n1.Cl.
What is the InChIKey of 3-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole;hydrochloride?
The InChIKey is YEQLIHFCCLMOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3.ClH/c1-7(2,3)6-9-5(4-8)10-11-6;/h4H2,1-3H3,(H,9,10,11);1H.
What are the key properties of 3-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole;hydrochloride?
3-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole;hydrochloride has a molecular weight of 210.11 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(chloromethyl)-1H-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 119032045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).