3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole

C12H12ClF2N3 — CID 113302048

IUPAC3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(CCl)nnc1Cc1c(F)cccc1F
InChIInChI=1S/C12H12ClF2N3/c1-2-18-11(16-17-12(18)7-13)6-8-9(14)4-3-5-10(8)15/h3-5H,2,6-7H2,1H3
InChIKeyDVKNCWSMCUOHST-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.91
Rot. Bonds4

About 3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole

3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole (PubChem CID 113302048) has the molecular formula C12H12ClF2N3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole
PubChem CID113302048
Molecular FormulaC12H12ClF2N3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(CCl)nnc1Cc1c(F)cccc1F
InChIInChI=1S/C12H12ClF2N3/c1-2-18-11(16-17-12(18)7-13)6-8-9(14)4-3-5-10(8)15/h3-5H,2,6-7H2,1H3
InChIKeyDVKNCWSMCUOHST-UHFFFAOYSA-N
XLogP2.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.91
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 3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole (CID 113302048) is 3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole is CCn1c(CCl)nnc1Cc1c(F)cccc1F.
What is the InChIKey of 3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole?
The InChIKey is DVKNCWSMCUOHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3/c1-2-18-11(16-17-12(18)7-13)6-8-9(14)4-3-5-10(8)15/h3-5H,2,6-7H2,1H3.
What are the key properties of 3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole?
3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole has a molecular weight of 271.70 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 113302048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).