3-(3-chloro-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C15H14ClN3S — CID 2414986

IUPAC3-(3-chloro-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1c(-c2nnc3n2CCCCC3)sc2ccccc12
InChIInChI=1S/C15H14ClN3S/c16-13-10-6-3-4-7-11(10)20-14(13)15-18-17-12-8-2-1-5-9-19(12)15/h3-4,6-7H,1-2,5,8-9H2
InChIKeyRRSKULFYMOHAAL-UHFFFAOYSA-N
MW303.82 g/mol
LogP4.54
Rot. Bonds1

About 3-(3-chloro-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(3-chloro-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 2414986) has the molecular formula C15H14ClN3S and a molecular weight of 303.82 g/mol. Its IUPAC name is 3-(3-chloro-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(3-chloro-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID2414986
Molecular FormulaC15H14ClN3S
Molecular Weight303.82 g/mol
Exact Mass303.06
IUPAC Name3-(3-chloro-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESClc1c(-c2nnc3n2CCCCC3)sc2ccccc12
InChIInChI=1S/C15H14ClN3S/c16-13-10-6-3-4-7-11(10)20-14(13)15-18-17-12-8-2-1-5-9-19(12)15/h3-4,6-7H,1-2,5,8-9H2
InChIKeyRRSKULFYMOHAAL-UHFFFAOYSA-N
XLogP4.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 54.54
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)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(3-chloro-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 2414986) is 3-(3-chloro-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(3-chloro-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(3-chloro-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Clc1c(-c2nnc3n2CCCCC3)sc2ccccc12.
What is the InChIKey of 3-(3-chloro-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is RRSKULFYMOHAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3S/c16-13-10-6-3-4-7-11(10)20-14(13)15-18-17-12-8-2-1-5-9-19(12)15/h3-4,6-7H,1-2,5,8-9H2.
What are the key properties of 3-(3-chloro-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(3-chloro-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 303.82 g/mol, XLogP of 4.54, 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)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 2414986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).