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

C10H8ClF2N3 — CID 62399494

IUPAC4-(2-chloroethyl)-1-(2,6-difluorophenyl)triazole
SMILESFc1cccc(F)c1-n1cc(CCCl)nn1
InChIInChI=1S/C10H8ClF2N3/c11-5-4-7-6-16(15-14-7)10-8(12)2-1-3-9(10)13/h1-3,6H,4-5H2
InChIKeyMISJTHHCCQXVNX-UHFFFAOYSA-N
MW243.64 g/mol
LogP2.33
Rot. Bonds3

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

4-(2-chloroethyl)-1-(2,6-difluorophenyl)triazole (PubChem CID 62399494) has the molecular formula C10H8ClF2N3 and a molecular weight of 243.64 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(2,6-difluorophenyl)triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(2,6-difluorophenyl)triazole
PubChem CID62399494
Molecular FormulaC10H8ClF2N3
Molecular Weight243.64 g/mol
Exact Mass243.04
IUPAC Name4-(2-chloroethyl)-1-(2,6-difluorophenyl)triazole
SMILESFc1cccc(F)c1-n1cc(CCCl)nn1
InChIInChI=1S/C10H8ClF2N3/c11-5-4-7-6-16(15-14-7)10-8(12)2-1-3-9(10)13/h1-3,6H,4-5H2
InChIKeyMISJTHHCCQXVNX-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
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-(2-chloroethyl)-1-(2,6-difluorophenyl)triazole?
The IUPAC name of 4-(2-chloroethyl)-1-(2,6-difluorophenyl)triazole (CID 62399494) is 4-(2-chloroethyl)-1-(2,6-difluorophenyl)triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-(2,6-difluorophenyl)triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-(2,6-difluorophenyl)triazole is Fc1cccc(F)c1-n1cc(CCCl)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-(2,6-difluorophenyl)triazole?
The InChIKey is MISJTHHCCQXVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2N3/c11-5-4-7-6-16(15-14-7)10-8(12)2-1-3-9(10)13/h1-3,6H,4-5H2.
What are the key properties of 4-(2-chloroethyl)-1-(2,6-difluorophenyl)triazole?
4-(2-chloroethyl)-1-(2,6-difluorophenyl)triazole has a molecular weight of 243.64 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-(2,6-difluorophenyl)triazole is sourced from PubChem (CID 62399494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).