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

C4H7Cl2N3 — CID 66847411

IUPAC3-(chloromethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride
SMILESCc1nc(CCl)n[nH]1.Cl
InChIInChI=1S/C4H6ClN3.ClH/c1-3-6-4(2-5)8-7-3;/h2H2,1H3,(H,6,7,8);1H
InChIKeySFNDQQRCRPMLIO-UHFFFAOYSA-N
MW168.03 g/mol
LogP1.27
Rot. Bonds1

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

3-(chloromethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride (PubChem CID 66847411) has the molecular formula C4H7Cl2N3 and a molecular weight of 168.03 g/mol. Its IUPAC name is 3-(chloromethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride
PubChem CID66847411
Molecular FormulaC4H7Cl2N3
Molecular Weight168.03 g/mol
Exact Mass167.00
IUPAC Name3-(chloromethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride
SMILESCc1nc(CCl)n[nH]1.Cl
InChIInChI=1S/C4H6ClN3.ClH/c1-3-6-4(2-5)8-7-3;/h2H2,1H3,(H,6,7,8);1H
InChIKeySFNDQQRCRPMLIO-UHFFFAOYSA-N
XLogP1.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.03
LogP ≤ 51.27
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-(chloromethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-(chloromethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride (CID 66847411) is 3-(chloromethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-(chloromethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-(chloromethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride is Cc1nc(CCl)n[nH]1.Cl.
What is the InChIKey of 3-(chloromethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride?
The InChIKey is SFNDQQRCRPMLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3.ClH/c1-3-6-4(2-5)8-7-3;/h2H2,1H3,(H,6,7,8);1H.
What are the key properties of 3-(chloromethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride?
3-(chloromethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride has a molecular weight of 168.03 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 66847411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).