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

C16H19N5 — CID 138382561

IUPAC3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc2[nH]c(CCc3nnc4n3CCCCC4)nc2c1
InChIInChI=1S/C16H19N5/c1-2-8-15-19-20-16(21(15)11-5-1)10-9-14-17-12-6-3-4-7-13(12)18-14/h3-4,6-7H,1-2,5,8-11H2,(H,17,18)
InChIKeyWKMMYDGEAKXHOW-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.67
Rot. Bonds3

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

3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 138382561) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID138382561
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc2[nH]c(CCc3nnc4n3CCCCC4)nc2c1
InChIInChI=1S/C16H19N5/c1-2-8-15-19-20-16(21(15)11-5-1)10-9-14-17-12-6-3-4-7-13(12)18-14/h3-4,6-7H,1-2,5,8-11H2,(H,17,18)
InChIKeyWKMMYDGEAKXHOW-UHFFFAOYSA-N
XLogP2.67
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine
CID 139599545
3-(1H-benzimidazol-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 71836688
3-(1H-benzimidazol-2-yl)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 35021005
3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 657668
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
N'-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-1-carboximidamide
CID 111033753
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 72876216
N'-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111033752
3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 136559880
CID 87640795
CID 87640795
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 55534714

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 138382561) is 3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc2[nH]c(CCc3nnc4n3CCCCC4)nc2c1.
What is the InChIKey of 3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is WKMMYDGEAKXHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-2-8-15-19-20-16(21(15)11-5-1)10-9-14-17-12-6-3-4-7-13(12)18-14/h3-4,6-7H,1-2,5,8-11H2,(H,17,18).
What are the key properties of 3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 281.36 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 138382561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).