4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole

C13H12ClFN6 — CID 70502062

IUPAC4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole
SMILESFC(Cc1cn[nH]n1)(Cc1cn[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClFN6/c14-10-3-1-9(2-4-10)13(15,5-11-7-16-20-18-11)6-12-8-17-21-19-12/h1-4,7-8H,5-6H2,(H,16,18,20)(H,17,19,21)
InChIKeyKEAHNJBEYAYOMJ-UHFFFAOYSA-N
MW306.73 g/mol
LogP2.23
Rot. Bonds5

About 4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole

4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole (PubChem CID 70502062) has the molecular formula C13H12ClFN6 and a molecular weight of 306.73 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole
PubChem CID70502062
Molecular FormulaC13H12ClFN6
Molecular Weight306.73 g/mol
Exact Mass306.08
IUPAC Name4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole
SMILESFC(Cc1cn[nH]n1)(Cc1cn[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClFN6/c14-10-3-1-9(2-4-10)13(15,5-11-7-16-20-18-11)6-12-8-17-21-19-12/h1-4,7-8H,5-6H2,(H,16,18,20)(H,17,19,21)
InChIKeyKEAHNJBEYAYOMJ-UHFFFAOYSA-N
XLogP2.23
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-1H-1,2,3-triazole
CID 601577
4-(4-Chlorophenyl)-1,2,3-triazolylamine
CID 13925380
4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole
CID 70461758
4-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole
CID 70501736
4-[2-(4-chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]-2H-triazole
CID 70501965
4-[2-(4-chlorophenyl)-2-(3-chlorothiophen-2-yl)-2-fluoroethyl]-2H-triazole
CID 70502242
4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole
CID 70502252
4-[2-(4-chlorophenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole
CID 70502260
4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole
CID 70502377
4-[2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-2-fluoroethyl]-2H-triazole
CID 70502518
4-[2-(4-chlorophenyl)-2-fluoro-3-(4-fluorophenyl)propyl]-2H-triazole
CID 70502560
4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole
CID 70502651

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole (CID 70502062) is 4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole is FC(Cc1cn[nH]n1)(Cc1cn[nH]n1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole?
The InChIKey is KEAHNJBEYAYOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN6/c14-10-3-1-9(2-4-10)13(15,5-11-7-16-20-18-11)6-12-8-17-21-19-12/h1-4,7-8H,5-6H2,(H,16,18,20)(H,17,19,21).
What are the key properties of 4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole?
4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole has a molecular weight of 306.73 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole is sourced from PubChem (CID 70502062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).