4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole

C11H10ClF2N3 — CID 62400097

IUPAC4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole
SMILESFc1ccc(Cn2cc(CCCl)nn2)c(F)c1
InChIInChI=1S/C11H10ClF2N3/c12-4-3-10-7-17(16-15-10)6-8-1-2-9(13)5-11(8)14/h1-2,5,7H,3-4,6H2
InChIKeyALPODCUAOZOZOR-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.39
Rot. Bonds4

About 4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole

4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole (PubChem CID 62400097) has the molecular formula C11H10ClF2N3 and a molecular weight of 257.67 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole
PubChem CID62400097
Molecular FormulaC11H10ClF2N3
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole
SMILESFc1ccc(Cn2cc(CCCl)nn2)c(F)c1
InChIInChI=1S/C11H10ClF2N3/c12-4-3-10-7-17(16-15-10)6-8-1-2-9(13)5-11(8)14/h1-2,5,7H,3-4,6H2
InChIKeyALPODCUAOZOZOR-UHFFFAOYSA-N
XLogP2.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.39
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-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole
CID 62400645
4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole
CID 107886622
N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66193617
4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539145
4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 62401767
4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole
CID 62394795
4-(2-chloroethyl)-1-[(2-chloro-6-fluorophenyl)methyl]triazole
CID 62399901
4-[[4-(2-chloroethyl)triazol-1-yl]methyl]pyridine
CID 62401771
4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole
CID 62401385
3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106220841
[1-[(2,5-difluorophenyl)methyl]triazol-4-yl]methanol
CID 62399428
4-(3-chloropropyl)-1-[(3,5-difluorophenyl)methyl]triazole
CID 105407956

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole?
The IUPAC name of 4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole (CID 62400097) is 4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole is Fc1ccc(Cn2cc(CCCl)nn2)c(F)c1.
What is the InChIKey of 4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole?
The InChIKey is ALPODCUAOZOZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2N3/c12-4-3-10-7-17(16-15-10)6-8-1-2-9(13)5-11(8)14/h1-2,5,7H,3-4,6H2.
What are the key properties of 4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole?
4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole has a molecular weight of 257.67 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole is sourced from PubChem (CID 62400097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).