3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

C13H12ClN3 — CID 101335048

IUPAC3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESClc1ccc(/C=C/c2nnc3n2CCC3)cc1
InChIInChI=1S/C13H12ClN3/c14-11-6-3-10(4-7-11)5-8-13-16-15-12-2-1-9-17(12)13/h3-8H,1-2,9H2/b8-5+
InChIKeyOLGWMVDGONSISR-VMPITWQZSA-N
MW245.71 g/mol
LogP3.05
Rot. Bonds2

About 3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 101335048) has the molecular formula C13H12ClN3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID101335048
Molecular FormulaC13H12ClN3
Molecular Weight245.71 g/mol
Exact Mass245.07
IUPAC Name3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESClc1ccc(/C=C/c2nnc3n2CCC3)cc1
InChIInChI=1S/C13H12ClN3/c14-11-6-3-10(4-7-11)5-8-13-16-15-12-2-1-9-17(12)13/h3-8H,1-2,9H2/b8-5+
InChIKeyOLGWMVDGONSISR-VMPITWQZSA-N
XLogP3.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (CID 101335048) is 3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is Clc1ccc(/C=C/c2nnc3n2CCC3)cc1.
What is the InChIKey of 3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is OLGWMVDGONSISR-VMPITWQZSA-N. The full InChI is InChI=1S/C13H12ClN3/c14-11-6-3-10(4-7-11)5-8-13-16-15-12-2-1-9-17(12)13/h3-8H,1-2,9H2/b8-5+.
What are the key properties of 3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 245.71 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 101335048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).