3-(chloromethyl)-1-methyl-1,2,4-triazole

C4H6ClN3 — CID 10374498

IUPAC3-(chloromethyl)-1-methyl-1,2,4-triazole
SMILESCn1cnc(CCl)n1
InChIInChI=1S/C4H6ClN3/c1-8-3-6-4(2-5)7-8/h3H,2H2,1H3
InChIKeyXUBUISLMIHBGTE-UHFFFAOYSA-N
MW131.57 g/mol
LogP0.55
Rot. Bonds1

About 3-(chloromethyl)-1-methyl-1,2,4-triazole

3-(chloromethyl)-1-methyl-1,2,4-triazole (PubChem CID 10374498) has the molecular formula C4H6ClN3 and a molecular weight of 131.57 g/mol. Its IUPAC name is 3-(chloromethyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-1-methyl-1,2,4-triazole
PubChem CID10374498
Molecular FormulaC4H6ClN3
Molecular Weight131.57 g/mol
Exact Mass131.03
IUPAC Name3-(chloromethyl)-1-methyl-1,2,4-triazole
SMILESCn1cnc(CCl)n1
InChIInChI=1S/C4H6ClN3/c1-8-3-6-4(2-5)7-8/h3H,2H2,1H3
InChIKeyXUBUISLMIHBGTE-UHFFFAOYSA-N
XLogP0.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.57
LogP ≤ 50.55
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

3,4-dimethyl-4H-1,2,4-triazole
CID 12217053
5-Chloro-1,3-dimethyl-1H-1,2,4-triazole
CID 143397
5-(chloromethyl)-1,3-dimethyl-1H-1,2,4-triazole
CID 13103100
3-(chloromethyl)-4,5-dimethyl-4H-1,2,4-triazole
CID 23462358
5-(chloromethyl)-1-methyl-1H-1,2,4-triazole hydrochloride
CID 22285332
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
5-(Chloromethyl)-1-methyl-1H-1,2,4-triazole
CID 10419219
1,3-Dimethyl-1,2,4-triazole
CID 307977
3-Chloro-1,5-dimethyl-1H-1,2,4-triazole
CID 143395
5-(chloromethyl)-1-(2-methylpropyl)-1H-1,2,4-triazole hydrochloride
CID 71758398

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-1-methyl-1,2,4-triazole (CID 10374498) is 3-(chloromethyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-1-methyl-1,2,4-triazole is Cn1cnc(CCl)n1.
What is the InChIKey of 3-(chloromethyl)-1-methyl-1,2,4-triazole?
The InChIKey is XUBUISLMIHBGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3/c1-8-3-6-4(2-5)7-8/h3H,2H2,1H3.
What are the key properties of 3-(chloromethyl)-1-methyl-1,2,4-triazole?
3-(chloromethyl)-1-methyl-1,2,4-triazole has a molecular weight of 131.57 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 10374498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).