4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole

C11H10ClF2N3 — CID 82820462

IUPAC4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole
SMILESCc1ccc(F)c(-n2cc(C(C)Cl)nn2)c1F
InChIInChI=1S/C11H10ClF2N3/c1-6-3-4-8(13)11(10(6)14)17-5-9(7(2)12)15-16-17/h3-5,7H,1-2H3
InChIKeyAFXNUTMGYGOLQM-UHFFFAOYSA-N
MW257.67 g/mol
LogP3.15
Rot. Bonds2

About 4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole

4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole (PubChem CID 82820462) has the molecular formula C11H10ClF2N3 and a molecular weight of 257.67 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole
PubChem CID82820462
Molecular FormulaC11H10ClF2N3
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole
SMILESCc1ccc(F)c(-n2cc(C(C)Cl)nn2)c1F
InChIInChI=1S/C11H10ClF2N3/c1-6-3-4-8(13)11(10(6)14)17-5-9(7(2)12)15-16-17/h3-5,7H,1-2H3
InChIKeyAFXNUTMGYGOLQM-UHFFFAOYSA-N
XLogP3.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloroethyl)-1-(2,6-difluorophenyl)triazole
CID 81449243
4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole
CID 81444967
4-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)triazole
CID 81445040
4-(1-chloroethyl)-1-(2,4,6-trichlorophenyl)triazole
CID 81449128
4-(1-chloroethyl)-1-phenyltriazole
CID 71756176
4-(1-chloroethyl)-1-(2-methyl-6-nitrophenyl)triazole
CID 81445219
(1S)-1-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]ethanol
CID 129393826
4-(1-chloroethyl)-1-(4-ethylphenyl)triazole
CID 81444797
4-(1-chloroethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
CID 81444525
4-(1-chloroethyl)-1-(4-ethoxyphenyl)triazole
CID 81444878
1-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]-2-methylpropan-1-amine
CID 114202203
1-[1-(2,5-difluorophenyl)triazol-4-yl]ethanamine
CID 114419303

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole?
The IUPAC name of 4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole (CID 82820462) is 4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole is Cc1ccc(F)c(-n2cc(C(C)Cl)nn2)c1F.
What is the InChIKey of 4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole?
The InChIKey is AFXNUTMGYGOLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2N3/c1-6-3-4-8(13)11(10(6)14)17-5-9(7(2)12)15-16-17/h3-5,7H,1-2H3.
What are the key properties of 4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole?
4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole has a molecular weight of 257.67 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(2,6-difluoro-3-methylphenyl)triazole is sourced from PubChem (CID 82820462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).