4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole

C11H7ClF5N3 — CID 62401385

IUPAC4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole
SMILESFc1c(F)c(F)c(Cn2cc(CCCl)nn2)c(F)c1F
InChIInChI=1S/C11H7ClF5N3/c12-2-1-5-3-20(19-18-5)4-6-7(13)9(15)11(17)10(16)8(6)14/h3H,1-2,4H2
InChIKeyVSLMRNNEEPXADY-UHFFFAOYSA-N
MW311.64 g/mol
LogP2.80
Rot. Bonds4

About 4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole

4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole (PubChem CID 62401385) has the molecular formula C11H7ClF5N3 and a molecular weight of 311.64 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole
PubChem CID62401385
Molecular FormulaC11H7ClF5N3
Molecular Weight311.64 g/mol
Exact Mass311.02
IUPAC Name4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole
SMILESFc1c(F)c(F)c(Cn2cc(CCCl)nn2)c(F)c1F
InChIInChI=1S/C11H7ClF5N3/c12-2-1-5-3-20(19-18-5)4-6-7(13)9(15)11(17)10(16)8(6)14/h3H,1-2,4H2
InChIKeyVSLMRNNEEPXADY-UHFFFAOYSA-N
XLogP2.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.64
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine
CID 116641837
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-[(2,4-difluorophenyl)methyl]triazole
CID 62400097
4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 62401767
4-(2-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]triazole
CID 107886622
4-(3-chloropropyl)-1-[(3,5-difluorophenyl)methyl]triazole
CID 105407956
4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole
CID 62400654
3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole
CID 62399532
2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline
CID 62401191
4-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)triazole
CID 62401226
4-(2-chloroethyl)-1-(2-methoxyethyl)triazole
CID 62400473

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole?
The IUPAC name of 4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole (CID 62401385) is 4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole is Fc1c(F)c(F)c(Cn2cc(CCCl)nn2)c(F)c1F.
What is the InChIKey of 4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole?
The InChIKey is VSLMRNNEEPXADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF5N3/c12-2-1-5-3-20(19-18-5)4-6-7(13)9(15)11(17)10(16)8(6)14/h3H,1-2,4H2.
What are the key properties of 4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole?
4-(2-chloroethyl)-1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole has a molecular weight of 311.64 g/mol, XLogP of 2.80, 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-[(2,3,4,5,6-pentafluorophenyl)methyl]triazole is sourced from PubChem (CID 62401385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).