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

C14H16Cl3N3 — CID 79453731

IUPAC5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC(CCl)(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C14H16Cl3N3/c1-2-20-13(18-10-19-20)7-14(8-15,9-16)11-3-5-12(17)6-4-11/h3-6,10H,2,7-9H2,1H3
InChIKeyZOGZTTXBGWVTMC-UHFFFAOYSA-N
MW332.66 g/mol
LogP3.91
Rot. Bonds6

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

5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-ethyl-1,2,4-triazole (PubChem CID 79453731) has the molecular formula C14H16Cl3N3 and a molecular weight of 332.66 g/mol. Its IUPAC name is 5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-ethyl-1,2,4-triazole
PubChem CID79453731
Molecular FormulaC14H16Cl3N3
Molecular Weight332.66 g/mol
Exact Mass331.04
IUPAC Name5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC(CCl)(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C14H16Cl3N3/c1-2-20-13(18-10-19-20)7-14(8-15,9-16)11-3-5-12(17)6-4-11/h3-6,10H,2,7-9H2,1H3
InChIKeyZOGZTTXBGWVTMC-UHFFFAOYSA-N
XLogP3.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.66
LogP ≤ 53.91
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-(4-chlorophenyl)propyl]-1-ethyl-1,2,4-triazole?
The IUPAC name of 5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-ethyl-1,2,4-triazole (CID 79453731) is 5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-ethyl-1,2,4-triazole?
The canonical SMILES for 5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-ethyl-1,2,4-triazole is CCn1ncnc1CC(CCl)(CCl)c1ccc(Cl)cc1.
What is the InChIKey of 5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-ethyl-1,2,4-triazole?
The InChIKey is ZOGZTTXBGWVTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3N3/c1-2-20-13(18-10-19-20)7-14(8-15,9-16)11-3-5-12(17)6-4-11/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-ethyl-1,2,4-triazole?
5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-ethyl-1,2,4-triazole has a molecular weight of 332.66 g/mol, XLogP of 3.91, 6 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-(4-chlorophenyl)propyl]-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 79453731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).