5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole

C11H11Cl2N3 — CID 15917217

IUPAC5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole
SMILESCn1nc(Cc2ccc(Cl)cc2)nc1CCl
InChIInChI=1S/C11H11Cl2N3/c1-16-11(7-12)14-10(15-16)6-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
InChIKeyHZVJEMZEBILTHZ-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.80
Rot. Bonds3

About 5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole

5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole (PubChem CID 15917217) has the molecular formula C11H11Cl2N3 and a molecular weight of 256.14 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole
PubChem CID15917217
Molecular FormulaC11H11Cl2N3
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole
SMILESCn1nc(Cc2ccc(Cl)cc2)nc1CCl
InChIInChI=1S/C11H11Cl2N3/c1-16-11(7-12)14-10(15-16)6-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
InChIKeyHZVJEMZEBILTHZ-UHFFFAOYSA-N
XLogP2.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.80
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-Chlorophenyl)-1-methyl-5-phenyl-1,2,4-triazole
CID 13028610
[5-(2,4-Dichloro-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-dipropyl-amine
CID 44337533
3-(4-Chlorophenyl)-1-ethyl-5-phenyl-1,2,4-triazole
CID 155539638
4-chloro-N'-(3,5-diethyl-1,2,4-triazol-4-yl)benzenecarboximidamide
CID 12933335
({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine
CID 72839642
1-Butyl-3-(4-chlorophenyl)-5-phenyl-1,2,4-triazole
CID 155525370
4-chloro-N'-(3,5-dimethyl-1,2,4-triazol-4-yl)benzenecarboximidamide
CID 12468021
5-[(4-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazole
CID 43166779
3-(chloromethyl)-5-(4-chlorophenyl)-4-methyl-4H-1,2,4-triazole hydrochloride
CID 75481191
2-[(4-Chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine
CID 57551272
1-[2-(4-Chlorophenyl)ethyl]-1,2,4-triazole;hydrochloride
CID 374345
5-(2-chloro-4-fluorobenzyl)-3-isopropyl-1-methyl-1H-1,2,4-triazole
CID 72865016

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole (CID 15917217) is 5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole is Cn1nc(Cc2ccc(Cl)cc2)nc1CCl.
What is the InChIKey of 5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole?
The InChIKey is HZVJEMZEBILTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3/c1-16-11(7-12)14-10(15-16)6-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3.
What are the key properties of 5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole?
5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole has a molecular weight of 256.14 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 15917217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).