5-[(E)-but-2-en-2-yl]-1-(2-chlorophenyl)-1,2,4-triazole

C12H12ClN3 — CID 88968227

IUPAC5-[(E)-but-2-en-2-yl]-1-(2-chlorophenyl)-1,2,4-triazole
SMILESC/C=C(\C)c1ncnn1-c1ccccc1Cl
InChIInChI=1S/C12H12ClN3/c1-3-9(2)12-14-8-15-16(12)11-7-5-4-6-10(11)13/h3-8H,1-2H3/b9-3+
InChIKeyLBZBPJBVWJOUGC-YCRREMRBSA-N
MW233.70 g/mol
LogP3.34
Rot. Bonds2

About 5-[(E)-but-2-en-2-yl]-1-(2-chlorophenyl)-1,2,4-triazole

5-[(E)-but-2-en-2-yl]-1-(2-chlorophenyl)-1,2,4-triazole (PubChem CID 88968227) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 5-[(E)-but-2-en-2-yl]-1-(2-chlorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[(E)-but-2-en-2-yl]-1-(2-chlorophenyl)-1,2,4-triazole
PubChem CID88968227
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name5-[(E)-but-2-en-2-yl]-1-(2-chlorophenyl)-1,2,4-triazole
SMILESC/C=C(\C)c1ncnn1-c1ccccc1Cl
InChIInChI=1S/C12H12ClN3/c1-3-9(2)12-14-8-15-16(12)11-7-5-4-6-10(11)13/h3-8H,1-2H3/b9-3+
InChIKeyLBZBPJBVWJOUGC-YCRREMRBSA-N
XLogP3.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-en-2-yl]-1-(2-chlorophenyl)-1,2,4-triazole?
The IUPAC name of 5-[(E)-but-2-en-2-yl]-1-(2-chlorophenyl)-1,2,4-triazole (CID 88968227) is 5-[(E)-but-2-en-2-yl]-1-(2-chlorophenyl)-1,2,4-triazole.
What is the SMILES notation for 5-[(E)-but-2-en-2-yl]-1-(2-chlorophenyl)-1,2,4-triazole?
The canonical SMILES for 5-[(E)-but-2-en-2-yl]-1-(2-chlorophenyl)-1,2,4-triazole is C/C=C(\C)c1ncnn1-c1ccccc1Cl.
What is the InChIKey of 5-[(E)-but-2-en-2-yl]-1-(2-chlorophenyl)-1,2,4-triazole?
The InChIKey is LBZBPJBVWJOUGC-YCRREMRBSA-N. The full InChI is InChI=1S/C12H12ClN3/c1-3-9(2)12-14-8-15-16(12)11-7-5-4-6-10(11)13/h3-8H,1-2H3/b9-3+.
What are the key properties of 5-[(E)-but-2-en-2-yl]-1-(2-chlorophenyl)-1,2,4-triazole?
5-[(E)-but-2-en-2-yl]-1-(2-chlorophenyl)-1,2,4-triazole has a molecular weight of 233.70 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-en-2-yl]-1-(2-chlorophenyl)-1,2,4-triazole is sourced from PubChem (CID 88968227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).