5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole

C9H12ClF2N3 — CID 130979024

IUPAC5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole
SMILESFC1(F)CCCC1Cn1nncc1CCl
InChIInChI=1S/C9H12ClF2N3/c10-4-8-5-13-14-15(8)6-7-2-1-3-9(7,11)12/h5,7H,1-4,6H2
InChIKeyMKEBJXWWHMRYRU-UHFFFAOYSA-N
MW235.66 g/mol
LogP2.45
Rot. Bonds3

About 5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole

5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole (PubChem CID 130979024) has the molecular formula C9H12ClF2N3 and a molecular weight of 235.66 g/mol. Its IUPAC name is 5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole
PubChem CID130979024
Molecular FormulaC9H12ClF2N3
Molecular Weight235.66 g/mol
Exact Mass235.07
IUPAC Name5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole
SMILESFC1(F)CCCC1Cn1nncc1CCl
InChIInChI=1S/C9H12ClF2N3/c10-4-8-5-13-14-15(8)6-7-2-1-3-9(7,11)12/h5,7H,1-4,6H2
InChIKeyMKEBJXWWHMRYRU-UHFFFAOYSA-N
XLogP2.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.66
LogP ≤ 52.45
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

5-(chloromethyl)-1-[(5,5-dimethyloxolan-2-yl)methyl]triazole
CID 130566622
1-[(2,2-difluorocyclopentyl)methyl]-2-methylimidazole
CID 131020982
4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole
CID 130991715
4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one
CID 167992895
5-methyl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole
CID 157031052
2-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclopentane
CID 127017203
2-[[5-(chloromethyl)triazol-1-yl]methyl]pyrazine
CID 130566646
4-[(2,2-difluorocyclopentyl)methyl]piperazin-2-one
CID 126793831
3-[[5-(chloromethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole
CID 130566628
3-cyclopropyl-1-(3-propyltriazol-4-yl)cyclohexan-1-ol
CID 114685047
2-[(5-chlorotriazol-1-yl)methyl]piperidine
CID 84776015
1-[4-[5-[(2-chlorophenyl)methyl]-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]phenyl]piperidin-4-ol
CID 155966352

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole?
The IUPAC name of 5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole (CID 130979024) is 5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole.
What is the SMILES notation for 5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole?
The canonical SMILES for 5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole is FC1(F)CCCC1Cn1nncc1CCl.
What is the InChIKey of 5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole?
The InChIKey is MKEBJXWWHMRYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF2N3/c10-4-8-5-13-14-15(8)6-7-2-1-3-9(7,11)12/h5,7H,1-4,6H2.
What are the key properties of 5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole?
5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole has a molecular weight of 235.66 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-[(2,2-difluorocyclopentyl)methyl]triazole is sourced from PubChem (CID 130979024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).