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

C14H17Cl2N3 — CID 79447337

IUPAC5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC(CCl)(CCl)c1ccccc1
InChIInChI=1S/C14H17Cl2N3/c1-2-19-13(17-11-18-19)8-14(9-15,10-16)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3
InChIKeyMHVBYUDPFNDWCA-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.26
Rot. Bonds6

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

5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-ethyl-1,2,4-triazole (PubChem CID 79447337) has the molecular formula C14H17Cl2N3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-ethyl-1,2,4-triazole
PubChem CID79447337
Molecular FormulaC14H17Cl2N3
Molecular Weight298.22 g/mol
Exact Mass297.08
IUPAC Name5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC(CCl)(CCl)c1ccccc1
InChIInChI=1S/C14H17Cl2N3/c1-2-19-13(17-11-18-19)8-14(9-15,10-16)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3
InChIKeyMHVBYUDPFNDWCA-UHFFFAOYSA-N
XLogP3.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.26
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-ethyl-1,2,4-triazole?
The IUPAC name of 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-ethyl-1,2,4-triazole (CID 79447337) is 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-ethyl-1,2,4-triazole?
The canonical SMILES for 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-ethyl-1,2,4-triazole is CCn1ncnc1CC(CCl)(CCl)c1ccccc1.
What is the InChIKey of 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-ethyl-1,2,4-triazole?
The InChIKey is MHVBYUDPFNDWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3/c1-2-19-13(17-11-18-19)8-14(9-15,10-16)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3.
What are the key properties of 5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-ethyl-1,2,4-triazole?
5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-ethyl-1,2,4-triazole has a molecular weight of 298.22 g/mol, XLogP of 3.26, 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-phenylpropyl]-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 79447337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).