5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole;hydrochloride

C6H11Cl2N3 — CID 119031955

IUPAC5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole;hydrochloride
SMILESCC(C)c1n[nH]c(CCl)n1.Cl
InChIInChI=1S/C6H10ClN3.ClH/c1-4(2)6-8-5(3-7)9-10-6;/h4H,3H2,1-2H3,(H,8,9,10);1H
InChIKeyVLOCVZZYBPLTBD-UHFFFAOYSA-N
MW196.08 g/mol
LogP2.09
Rot. Bonds2

About 5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole;hydrochloride

5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole;hydrochloride (PubChem CID 119031955) has the molecular formula C6H11Cl2N3 and a molecular weight of 196.08 g/mol. Its IUPAC name is 5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole;hydrochloride
PubChem CID119031955
Molecular FormulaC6H11Cl2N3
Molecular Weight196.08 g/mol
Exact Mass195.03
IUPAC Name5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole;hydrochloride
SMILESCC(C)c1n[nH]c(CCl)n1.Cl
InChIInChI=1S/C6H10ClN3.ClH/c1-4(2)6-8-5(3-7)9-10-6;/h4H,3H2,1-2H3,(H,8,9,10);1H
InChIKeyVLOCVZZYBPLTBD-UHFFFAOYSA-N
XLogP2.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.08
LogP ≤ 52.09
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 5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole;hydrochloride?
The IUPAC name of 5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole;hydrochloride (CID 119031955) is 5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole;hydrochloride?
The canonical SMILES for 5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole;hydrochloride is CC(C)c1n[nH]c(CCl)n1.Cl.
What is the InChIKey of 5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole;hydrochloride?
The InChIKey is VLOCVZZYBPLTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3.ClH/c1-4(2)6-8-5(3-7)9-10-6;/h4H,3H2,1-2H3,(H,8,9,10);1H.
What are the key properties of 5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole;hydrochloride?
5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole;hydrochloride has a molecular weight of 196.08 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-propan-2-yl-1H-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 119031955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).