4-(1-chloroethyl)-1-(2,6-difluorophenyl)triazole

C10H8ClF2N3 — CID 81449243

IUPAC4-(1-chloroethyl)-1-(2,6-difluorophenyl)triazole
SMILESCC(Cl)c1cn(-c2c(F)cccc2F)nn1
InChIInChI=1S/C10H8ClF2N3/c1-6(11)9-5-16(15-14-9)10-7(12)3-2-4-8(10)13/h2-6H,1H3
InChIKeyQWXPKFDIXRZSQN-UHFFFAOYSA-N
MW243.64 g/mol
LogP2.85
Rot. Bonds2

About 4-(1-chloroethyl)-1-(2,6-difluorophenyl)triazole

4-(1-chloroethyl)-1-(2,6-difluorophenyl)triazole (PubChem CID 81449243) has the molecular formula C10H8ClF2N3 and a molecular weight of 243.64 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(2,6-difluorophenyl)triazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(2,6-difluorophenyl)triazole
PubChem CID81449243
Molecular FormulaC10H8ClF2N3
Molecular Weight243.64 g/mol
Exact Mass243.04
IUPAC Name4-(1-chloroethyl)-1-(2,6-difluorophenyl)triazole
SMILESCC(Cl)c1cn(-c2c(F)cccc2F)nn1
InChIInChI=1S/C10H8ClF2N3/c1-6(11)9-5-16(15-14-9)10-7(12)3-2-4-8(10)13/h2-6H,1H3
InChIKeyQWXPKFDIXRZSQN-UHFFFAOYSA-N
XLogP2.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.64
LogP ≤ 52.85
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-(1-chloroethyl)-1-(2,6-difluorophenyl)triazole?
The IUPAC name of 4-(1-chloroethyl)-1-(2,6-difluorophenyl)triazole (CID 81449243) is 4-(1-chloroethyl)-1-(2,6-difluorophenyl)triazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(2,6-difluorophenyl)triazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(2,6-difluorophenyl)triazole is CC(Cl)c1cn(-c2c(F)cccc2F)nn1.
What is the InChIKey of 4-(1-chloroethyl)-1-(2,6-difluorophenyl)triazole?
The InChIKey is QWXPKFDIXRZSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2N3/c1-6(11)9-5-16(15-14-9)10-7(12)3-2-4-8(10)13/h2-6H,1H3.
What are the key properties of 4-(1-chloroethyl)-1-(2,6-difluorophenyl)triazole?
4-(1-chloroethyl)-1-(2,6-difluorophenyl)triazole has a molecular weight of 243.64 g/mol, XLogP of 2.85, 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-difluorophenyl)triazole is sourced from PubChem (CID 81449243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).