3-(chloromethyl)-5-(4-chlorophenyl)-2,4-dihydrotriazole

C9H9Cl2N3 — CID 142653521

IUPAC3-(chloromethyl)-5-(4-chlorophenyl)-2,4-dihydrotriazole
SMILESClCN1CC(c2ccc(Cl)cc2)=NN1
InChIInChI=1S/C9H9Cl2N3/c10-6-14-5-9(12-13-14)7-1-3-8(11)4-2-7/h1-4,13H,5-6H2
InChIKeyPWWWXUVRZHXXIU-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.06
Rot. Bonds2

About 3-(chloromethyl)-5-(4-chlorophenyl)-2,4-dihydrotriazole

3-(chloromethyl)-5-(4-chlorophenyl)-2,4-dihydrotriazole (PubChem CID 142653521) has the molecular formula C9H9Cl2N3 and a molecular weight of 230.10 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(4-chlorophenyl)-2,4-dihydrotriazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(4-chlorophenyl)-2,4-dihydrotriazole
PubChem CID142653521
Molecular FormulaC9H9Cl2N3
Molecular Weight230.10 g/mol
Exact Mass229.02
IUPAC Name3-(chloromethyl)-5-(4-chlorophenyl)-2,4-dihydrotriazole
SMILESClCN1CC(c2ccc(Cl)cc2)=NN1
InChIInChI=1S/C9H9Cl2N3/c10-6-14-5-9(12-13-14)7-1-3-8(11)4-2-7/h1-4,13H,5-6H2
InChIKeyPWWWXUVRZHXXIU-UHFFFAOYSA-N
XLogP2.06
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(4-chlorophenyl)-2,4-dihydrotriazole?
The IUPAC name of 3-(chloromethyl)-5-(4-chlorophenyl)-2,4-dihydrotriazole (CID 142653521) is 3-(chloromethyl)-5-(4-chlorophenyl)-2,4-dihydrotriazole.
What is the SMILES notation for 3-(chloromethyl)-5-(4-chlorophenyl)-2,4-dihydrotriazole?
The canonical SMILES for 3-(chloromethyl)-5-(4-chlorophenyl)-2,4-dihydrotriazole is ClCN1CC(c2ccc(Cl)cc2)=NN1.
What is the InChIKey of 3-(chloromethyl)-5-(4-chlorophenyl)-2,4-dihydrotriazole?
The InChIKey is PWWWXUVRZHXXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3/c10-6-14-5-9(12-13-14)7-1-3-8(11)4-2-7/h1-4,13H,5-6H2.
What are the key properties of 3-(chloromethyl)-5-(4-chlorophenyl)-2,4-dihydrotriazole?
3-(chloromethyl)-5-(4-chlorophenyl)-2,4-dihydrotriazole has a molecular weight of 230.10 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(4-chlorophenyl)-2,4-dihydrotriazole is sourced from PubChem (CID 142653521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).