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

C14H12ClN3OS — CID 2373764

IUPAC3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCOc1ccc2c(Cl)c(-c3nnc4n3CCC4)sc2c1
InChIInChI=1S/C14H12ClN3OS/c1-19-8-4-5-9-10(7-8)20-13(12(9)15)14-17-16-11-3-2-6-18(11)14/h4-5,7H,2-3,6H2,1H3
InChIKeyFPKYIGIMMVDBFZ-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.77
Rot. Bonds2

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

3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 2373764) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID2373764
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCOc1ccc2c(Cl)c(-c3nnc4n3CCC4)sc2c1
InChIInChI=1S/C14H12ClN3OS/c1-19-8-4-5-9-10(7-8)20-13(12(9)15)14-17-16-11-3-2-6-18(11)14/h4-5,7H,2-3,6H2,1H3
InChIKeyFPKYIGIMMVDBFZ-UHFFFAOYSA-N
XLogP3.77
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (CID 2373764) is 3-(3-chloro-6-methoxy-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-6-methoxy-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is COc1ccc2c(Cl)c(-c3nnc4n3CCC4)sc2c1.
What is the InChIKey of 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is FPKYIGIMMVDBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-19-8-4-5-9-10(7-8)20-13(12(9)15)14-17-16-11-3-2-6-18(11)14/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 305.79 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 2373764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).