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

C14H17Cl2N3 — CID 79448082

IUPAC5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole
SMILESCc1ccc(C(CCl)(CCl)Cc2ncnn2C)cc1
InChIInChI=1S/C14H17Cl2N3/c1-11-3-5-12(6-4-11)14(8-15,9-16)7-13-17-10-18-19(13)2/h3-6,10H,7-9H2,1-2H3
InChIKeyUCMCNLLEVKPHLE-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.08
Rot. Bonds5

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

5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole (PubChem CID 79448082) has the molecular formula C14H17Cl2N3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole
PubChem CID79448082
Molecular FormulaC14H17Cl2N3
Molecular Weight298.22 g/mol
Exact Mass297.08
IUPAC Name5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole
SMILESCc1ccc(C(CCl)(CCl)Cc2ncnn2C)cc1
InChIInChI=1S/C14H17Cl2N3/c1-11-3-5-12(6-4-11)14(8-15,9-16)7-13-17-10-18-19(13)2/h3-6,10H,7-9H2,1-2H3
InChIKeyUCMCNLLEVKPHLE-UHFFFAOYSA-N
XLogP3.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.08
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-methylphenyl)propyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole (CID 79448082) is 5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole is Cc1ccc(C(CCl)(CCl)Cc2ncnn2C)cc1.
What is the InChIKey of 5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole?
The InChIKey is UCMCNLLEVKPHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3/c1-11-3-5-12(6-4-11)14(8-15,9-16)7-13-17-10-18-19(13)2/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole?
5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole has a molecular weight of 298.22 g/mol, XLogP of 3.08, 5 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-methylphenyl)propyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 79448082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).