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

C10H8ClF2N3 — CID 62400645

IUPAC4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole
SMILESFc1ccc(F)c(Cn2cc(CCl)nn2)c1
InChIInChI=1S/C10H8ClF2N3/c11-4-9-6-16(15-14-9)5-7-3-8(12)1-2-10(7)13/h1-3,6H,4-5H2
InChIKeyORLYJBUBMIDWGY-UHFFFAOYSA-N
MW243.64 g/mol
LogP2.34
Rot. Bonds3

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

4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole (PubChem CID 62400645) has the molecular formula C10H8ClF2N3 and a molecular weight of 243.64 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole
PubChem CID62400645
Molecular FormulaC10H8ClF2N3
Molecular Weight243.64 g/mol
Exact Mass243.04
IUPAC Name4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole
SMILESFc1ccc(F)c(Cn2cc(CCl)nn2)c1
InChIInChI=1S/C10H8ClF2N3/c11-4-9-6-16(15-14-9)5-7-3-8(12)1-2-10(7)13/h1-3,6H,4-5H2
InChIKeyORLYJBUBMIDWGY-UHFFFAOYSA-N
XLogP2.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.64
LogP ≤ 52.34
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 4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole?
The IUPAC name of 4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole (CID 62400645) is 4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole.
What is the SMILES notation for 4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole?
The canonical SMILES for 4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole is Fc1ccc(F)c(Cn2cc(CCl)nn2)c1.
What is the InChIKey of 4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole?
The InChIKey is ORLYJBUBMIDWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2N3/c11-4-9-6-16(15-14-9)5-7-3-8(12)1-2-10(7)13/h1-3,6H,4-5H2.
What are the key properties of 4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole?
4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole has a molecular weight of 243.64 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole is sourced from PubChem (CID 62400645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).