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

C19H19N5S — CID 70755161

IUPAC3-[[2-(1-benzothiophen-2-yl)imidazol-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc2sc(-c3nccn3Cc3nnc4n3CCCCC4)cc2c1
InChIInChI=1S/C19H19N5S/c1-2-8-17-21-22-18(24(17)10-5-1)13-23-11-9-20-19(23)16-12-14-6-3-4-7-15(14)25-16/h3-4,6-7,9,11-12H,1-2,5,8,10,13H2
InChIKeyNTLAGLMGCFLZLK-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.13
Rot. Bonds3

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

3-[[2-(1-benzothiophen-2-yl)imidazol-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 70755161) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-[[2-(1-benzothiophen-2-yl)imidazol-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[[2-(1-benzothiophen-2-yl)imidazol-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID70755161
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name3-[[2-(1-benzothiophen-2-yl)imidazol-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc2sc(-c3nccn3Cc3nnc4n3CCCCC4)cc2c1
InChIInChI=1S/C19H19N5S/c1-2-8-17-21-22-18(24(17)10-5-1)13-23-11-9-20-19(23)16-12-14-6-3-4-7-15(14)25-16/h3-4,6-7,9,11-12H,1-2,5,8,10,13H2
InChIKeyNTLAGLMGCFLZLK-UHFFFAOYSA-N
XLogP4.13
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-benzothiophen-2-yl)imidazol-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[[2-(1-benzothiophen-2-yl)imidazol-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 70755161) is 3-[[2-(1-benzothiophen-2-yl)imidazol-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[[2-(1-benzothiophen-2-yl)imidazol-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[[2-(1-benzothiophen-2-yl)imidazol-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc2sc(-c3nccn3Cc3nnc4n3CCCCC4)cc2c1.
What is the InChIKey of 3-[[2-(1-benzothiophen-2-yl)imidazol-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is NTLAGLMGCFLZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5S/c1-2-8-17-21-22-18(24(17)10-5-1)13-23-11-9-20-19(23)16-12-14-6-3-4-7-15(14)25-16/h3-4,6-7,9,11-12H,1-2,5,8,10,13H2.
What are the key properties of 3-[[2-(1-benzothiophen-2-yl)imidazol-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[[2-(1-benzothiophen-2-yl)imidazol-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 349.46 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-benzothiophen-2-yl)imidazol-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 70755161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).