3-(3-chloro-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

C13H10ClN3S — CID 2415229

IUPAC3-(3-chloro-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESClc1c(-c2nnc3n2CCC3)sc2ccccc12
InChIInChI=1S/C13H10ClN3S/c14-11-8-4-1-2-5-9(8)18-12(11)13-16-15-10-6-3-7-17(10)13/h1-2,4-5H,3,6-7H2
InChIKeyOSDLCPQUFKZIAW-UHFFFAOYSA-N
MW275.76 g/mol
LogP3.76
Rot. Bonds1

About 3-(3-chloro-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

3-(3-chloro-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 2415229) has the molecular formula C13H10ClN3S and a molecular weight of 275.76 g/mol. Its IUPAC name is 3-(3-chloro-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(3-chloro-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID2415229
Molecular FormulaC13H10ClN3S
Molecular Weight275.76 g/mol
Exact Mass275.03
IUPAC Name3-(3-chloro-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESClc1c(-c2nnc3n2CCC3)sc2ccccc12
InChIInChI=1S/C13H10ClN3S/c14-11-8-4-1-2-5-9(8)18-12(11)13-16-15-10-6-3-7-17(10)13/h1-2,4-5H,3,6-7H2
InChIKeyOSDLCPQUFKZIAW-UHFFFAOYSA-N
XLogP3.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (CID 2415229) is 3-(3-chloro-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 3-(3-chloro-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-(3-chloro-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is Clc1c(-c2nnc3n2CCC3)sc2ccccc12.
What is the InChIKey of 3-(3-chloro-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is OSDLCPQUFKZIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3S/c14-11-8-4-1-2-5-9(8)18-12(11)13-16-15-10-6-3-7-17(10)13/h1-2,4-5H,3,6-7H2.
What are the key properties of 3-(3-chloro-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
3-(3-chloro-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 275.76 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 2415229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).