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

C7H13Cl2N3 — CID 71757614

IUPAC3-(chloromethyl)-5-methyl-4-propyl-1,2,4-triazole;hydrochloride
SMILESCCCn1c(C)nnc1CCl.Cl
InChIInChI=1S/C7H12ClN3.ClH/c1-3-4-11-6(2)9-10-7(11)5-8;/h3-5H2,1-2H3;1H
InChIKeyXFALOFIYLMISQH-UHFFFAOYSA-N
MW210.11 g/mol
LogP2.16
Rot. Bonds3

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

3-(chloromethyl)-5-methyl-4-propyl-1,2,4-triazole;hydrochloride (PubChem CID 71757614) has the molecular formula C7H13Cl2N3 and a molecular weight of 210.11 g/mol. Its IUPAC name is 3-(chloromethyl)-5-methyl-4-propyl-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-5-methyl-4-propyl-1,2,4-triazole;hydrochloride
PubChem CID71757614
Molecular FormulaC7H13Cl2N3
Molecular Weight210.11 g/mol
Exact Mass209.05
IUPAC Name3-(chloromethyl)-5-methyl-4-propyl-1,2,4-triazole;hydrochloride
SMILESCCCn1c(C)nnc1CCl.Cl
InChIInChI=1S/C7H12ClN3.ClH/c1-3-4-11-6(2)9-10-7(11)5-8;/h3-5H2,1-2H3;1H
InChIKeyXFALOFIYLMISQH-UHFFFAOYSA-N
XLogP2.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethyl)-1,3-dimethyl-1H-1,2,4-triazole
CID 13103100
3-(chloromethyl)-4,5-dimethyl-4H-1,2,4-triazole
CID 23462358
3-(chloromethyl)-4-methyl-4H-1,2,4-triazole hydrochloride
CID 22381909
3-(Chloromethyl)-4-Ethyl-4H-1,2,4-Triazole
CID 22938787
5-(chloromethyl)-1-ethyl-1H-1,2,4-triazole hydrochloride
CID 23003192
3-(chloromethyl)-4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 23462274
3-(chloromethyl)-4,5-dimethyl-4H-1,2,4-triazole hydrochloride
CID 43810809
3-(chloromethyl)-5-ethyl-4-methyl-4H-1,2,4-triazole hydrochloride
CID 54594323
3-(chloromethyl)-5-cyclopropyl-4-methyl-4H-1,2,4-triazole hydrochloride
CID 50988486
3-chloro-4-cyclopropyl-5-methyl-4H-1,2,4-triazole
CID 63384788
3-(chloromethyl)-4-ethyl-5-methyl-4H-1,2,4-triazole hydrochloride
CID 71756395
3-(chloromethyl)-4-cyclopropyl-5-methyl-4H-1,2,4-triazole hydrochloride
CID 71758101

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-methyl-4-propyl-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-(chloromethyl)-5-methyl-4-propyl-1,2,4-triazole;hydrochloride (CID 71757614) is 3-(chloromethyl)-5-methyl-4-propyl-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-(chloromethyl)-5-methyl-4-propyl-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-(chloromethyl)-5-methyl-4-propyl-1,2,4-triazole;hydrochloride is CCCn1c(C)nnc1CCl.Cl.
What is the InChIKey of 3-(chloromethyl)-5-methyl-4-propyl-1,2,4-triazole;hydrochloride?
The InChIKey is XFALOFIYLMISQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3.ClH/c1-3-4-11-6(2)9-10-7(11)5-8;/h3-5H2,1-2H3;1H.
What are the key properties of 3-(chloromethyl)-5-methyl-4-propyl-1,2,4-triazole;hydrochloride?
3-(chloromethyl)-5-methyl-4-propyl-1,2,4-triazole;hydrochloride has a molecular weight of 210.11 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-methyl-4-propyl-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 71757614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).