4-(chloromethyl)-1-methyltriazole

C4H6ClN3 — CID 22321556

IUPAC4-(chloromethyl)-1-methyltriazole
SMILESCn1cc(CCl)nn1
InChIInChI=1S/C4H6ClN3/c1-8-3-4(2-5)6-7-8/h3H,2H2,1H3
InChIKeyFGFTZECAFCQDDC-UHFFFAOYSA-N
MW131.57 g/mol
LogP0.55
Rot. Bonds1

About 4-(chloromethyl)-1-methyltriazole

4-(chloromethyl)-1-methyltriazole (PubChem CID 22321556) has the molecular formula C4H6ClN3 and a molecular weight of 131.57 g/mol. Its IUPAC name is 4-(chloromethyl)-1-methyltriazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-methyltriazole
PubChem CID22321556
Molecular FormulaC4H6ClN3
Molecular Weight131.57 g/mol
Exact Mass131.03
IUPAC Name4-(chloromethyl)-1-methyltriazole
SMILESCn1cc(CCl)nn1
InChIInChI=1S/C4H6ClN3/c1-8-3-4(2-5)6-7-8/h3H,2H2,1H3
InChIKeyFGFTZECAFCQDDC-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'}

Analyze 4-(chloromethyl)-1-methyltriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-(trifluoromethyl)-1H-1,2,3-triazole
CID 14489354
1,5-dimethyl-1H-1,2,3-triazole
CID 15257141
4-(chloromethyl)-1-methyl-1H-1,2,3-triazole hydrochloride
CID 22321555
4-ethynyl-1-methyl-1H-1,2,3-triazole
CID 22944534
4-(chloromethyl)-1-ethyl-1H-1,2,3-triazole
CID 55211891
4-(chloromethyl)-1-cyclopropyl-1H-1,2,3-triazole
CID 126973353
4-Methyl-1-prop-2-enyltriazole
CID 13553893
1,4-Dimethyl-1H-1,2,3-triazole
CID 15257142
4-(2-chloroethyl)-1-methyl-1H-1,2,3-triazole
CID 62401426
5-(chloromethyl)-1-ethyl-1H-1,2,3-triazole hydrochloride
CID 121552995
4-(chloromethyl)-1-cyclobutyl-1H-1,2,3-triazole hydrochloride
CID 168021881
1-(2-Fluoroethyl)-4-methyltriazole
CID 58251824

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-methyltriazole?
The IUPAC name of 4-(chloromethyl)-1-methyltriazole (CID 22321556) is 4-(chloromethyl)-1-methyltriazole.
What is the SMILES notation for 4-(chloromethyl)-1-methyltriazole?
The canonical SMILES for 4-(chloromethyl)-1-methyltriazole is Cn1cc(CCl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-methyltriazole?
The InChIKey is FGFTZECAFCQDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3/c1-8-3-4(2-5)6-7-8/h3H,2H2,1H3.
What are the key properties of 4-(chloromethyl)-1-methyltriazole?
4-(chloromethyl)-1-methyltriazole 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 4-(chloromethyl)-1-methyltriazole is sourced from PubChem (CID 22321556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).