4-(chloromethyl)-2H-triazole;hydrochloride

C3H5Cl2N3 — CID 19910721

IUPAC4-(chloromethyl)-2H-triazole;hydrochloride
SMILESCl.ClCc1cn[nH]n1
InChIInChI=1S/C3H4ClN3.ClH/c4-1-3-2-5-7-6-3;/h2H,1H2,(H,5,6,7);1H
InChIKeyMKCKJMICTQSOKQ-UHFFFAOYSA-N
MW154.00 g/mol
LogP0.97
Rot. Bonds1

About 4-(chloromethyl)-2H-triazole;hydrochloride

4-(chloromethyl)-2H-triazole;hydrochloride (PubChem CID 19910721) has the molecular formula C3H5Cl2N3 and a molecular weight of 154.00 g/mol. Its IUPAC name is 4-(chloromethyl)-2H-triazole;hydrochloride.

Molecular Properties

Compound Name4-(chloromethyl)-2H-triazole;hydrochloride
PubChem CID19910721
Molecular FormulaC3H5Cl2N3
Molecular Weight154.00 g/mol
Exact Mass152.99
IUPAC Name4-(chloromethyl)-2H-triazole;hydrochloride
SMILESCl.ClCc1cn[nH]n1
InChIInChI=1S/C3H4ClN3.ClH/c4-1-3-2-5-7-6-3;/h2H,1H2,(H,5,6,7);1H
InChIKeyMKCKJMICTQSOKQ-UHFFFAOYSA-N
XLogP0.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.00
LogP ≤ 50.97
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 4-(chloromethyl)-2H-triazole;hydrochloride?
The IUPAC name of 4-(chloromethyl)-2H-triazole;hydrochloride (CID 19910721) is 4-(chloromethyl)-2H-triazole;hydrochloride.
What is the SMILES notation for 4-(chloromethyl)-2H-triazole;hydrochloride?
The canonical SMILES for 4-(chloromethyl)-2H-triazole;hydrochloride is Cl.ClCc1cn[nH]n1.
What is the InChIKey of 4-(chloromethyl)-2H-triazole;hydrochloride?
The InChIKey is MKCKJMICTQSOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClN3.ClH/c4-1-3-2-5-7-6-3;/h2H,1H2,(H,5,6,7);1H.
What are the key properties of 4-(chloromethyl)-2H-triazole;hydrochloride?
4-(chloromethyl)-2H-triazole;hydrochloride has a molecular weight of 154.00 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2H-triazole;hydrochloride is sourced from PubChem (CID 19910721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).