5-(3-chlorobut-2-en-2-yl)-3-(4-chloro-2-fluorophenyl)-1-methyl-1,2,4-triazole

C13H12Cl2FN3 — CID 54031687

IUPAC5-(3-chlorobut-2-en-2-yl)-3-(4-chloro-2-fluorophenyl)-1-methyl-1,2,4-triazole
SMILESCC(Cl)=C(C)c1nc(-c2ccc(Cl)cc2F)nn1C
InChIInChI=1S/C13H12Cl2FN3/c1-7(8(2)14)13-17-12(18-19(13)3)10-5-4-9(15)6-11(10)16/h4-6H,1-3H3
InChIKeyLGAXPADKBFUJJQ-UHFFFAOYSA-N
MW300.16 g/mol
LogP4.26
Rot. Bonds2

About 5-(3-chlorobut-2-en-2-yl)-3-(4-chloro-2-fluorophenyl)-1-methyl-1,2,4-triazole

5-(3-chlorobut-2-en-2-yl)-3-(4-chloro-2-fluorophenyl)-1-methyl-1,2,4-triazole (PubChem CID 54031687) has the molecular formula C13H12Cl2FN3 and a molecular weight of 300.16 g/mol. Its IUPAC name is 5-(3-chlorobut-2-en-2-yl)-3-(4-chloro-2-fluorophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-chlorobut-2-en-2-yl)-3-(4-chloro-2-fluorophenyl)-1-methyl-1,2,4-triazole
PubChem CID54031687
Molecular FormulaC13H12Cl2FN3
Molecular Weight300.16 g/mol
Exact Mass299.04
IUPAC Name5-(3-chlorobut-2-en-2-yl)-3-(4-chloro-2-fluorophenyl)-1-methyl-1,2,4-triazole
SMILESCC(Cl)=C(C)c1nc(-c2ccc(Cl)cc2F)nn1C
InChIInChI=1S/C13H12Cl2FN3/c1-7(8(2)14)13-17-12(18-19(13)3)10-5-4-9(15)6-11(10)16/h4-6H,1-3H3
InChIKeyLGAXPADKBFUJJQ-UHFFFAOYSA-N
XLogP4.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorobut-2-en-2-yl)-3-(4-chloro-2-fluorophenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-(3-chlorobut-2-en-2-yl)-3-(4-chloro-2-fluorophenyl)-1-methyl-1,2,4-triazole (CID 54031687) is 5-(3-chlorobut-2-en-2-yl)-3-(4-chloro-2-fluorophenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-(3-chlorobut-2-en-2-yl)-3-(4-chloro-2-fluorophenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-(3-chlorobut-2-en-2-yl)-3-(4-chloro-2-fluorophenyl)-1-methyl-1,2,4-triazole is CC(Cl)=C(C)c1nc(-c2ccc(Cl)cc2F)nn1C.
What is the InChIKey of 5-(3-chlorobut-2-en-2-yl)-3-(4-chloro-2-fluorophenyl)-1-methyl-1,2,4-triazole?
The InChIKey is LGAXPADKBFUJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FN3/c1-7(8(2)14)13-17-12(18-19(13)3)10-5-4-9(15)6-11(10)16/h4-6H,1-3H3.
What are the key properties of 5-(3-chlorobut-2-en-2-yl)-3-(4-chloro-2-fluorophenyl)-1-methyl-1,2,4-triazole?
5-(3-chlorobut-2-en-2-yl)-3-(4-chloro-2-fluorophenyl)-1-methyl-1,2,4-triazole has a molecular weight of 300.16 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorobut-2-en-2-yl)-3-(4-chloro-2-fluorophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 54031687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).