5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole

C15H19Cl2N3 — CID 79448256

IUPAC5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CC(CCl)(CCl)c1ccccc1
InChIInChI=1S/C15H19Cl2N3/c1-2-8-20-14(18-12-19-20)9-15(10-16,11-17)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3
InChIKeyLSHKRHAXXNHKKV-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.65
Rot. Bonds7

About 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole

5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole (PubChem CID 79448256) has the molecular formula C15H19Cl2N3 and a molecular weight of 312.24 g/mol. Its IUPAC name is 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole
PubChem CID79448256
Molecular FormulaC15H19Cl2N3
Molecular Weight312.24 g/mol
Exact Mass311.10
IUPAC Name5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CC(CCl)(CCl)c1ccccc1
InChIInChI=1S/C15H19Cl2N3/c1-2-8-20-14(18-12-19-20)9-15(10-16,11-17)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3
InChIKeyLSHKRHAXXNHKKV-UHFFFAOYSA-N
XLogP3.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole?
The IUPAC name of 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole (CID 79448256) is 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole.
What is the SMILES notation for 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole?
The canonical SMILES for 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole is CCCn1ncnc1CC(CCl)(CCl)c1ccccc1.
What is the InChIKey of 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole?
The InChIKey is LSHKRHAXXNHKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3/c1-2-8-20-14(18-12-19-20)9-15(10-16,11-17)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3.
What are the key properties of 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole?
5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole has a molecular weight of 312.24 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole is sourced from PubChem (CID 79448256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).