8-(2-fluoroethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine

C8H13FN4 — CID 130686526

IUPAC8-(2-fluoroethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESFCCN1CCCn2cnnc2C1
InChIInChI=1S/C8H13FN4/c9-2-5-12-3-1-4-13-7-10-11-8(13)6-12/h7H,1-6H2
InChIKeyXPJCTHJPKNCFKY-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.45
Rot. Bonds2

About 8-(2-fluoroethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine

8-(2-fluoroethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (PubChem CID 130686526) has the molecular formula C8H13FN4 and a molecular weight of 184.22 g/mol. Its IUPAC name is 8-(2-fluoroethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.

Molecular Properties

Compound Name8-(2-fluoroethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
PubChem CID130686526
Molecular FormulaC8H13FN4
Molecular Weight184.22 g/mol
Exact Mass184.11
IUPAC Name8-(2-fluoroethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESFCCN1CCCn2cnnc2C1
InChIInChI=1S/C8H13FN4/c9-2-5-12-3-1-4-13-7-10-11-8(13)6-12/h7H,1-6H2
InChIKeyXPJCTHJPKNCFKY-UHFFFAOYSA-N
XLogP0.45
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclobutyl]methanamine
CID 81170602
[1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclohexyl]methanamine
CID 104678951
[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)cyclobutyl]methanamine
CID 115449085
[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)cyclopropyl]methanamine
CID 115453907
1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]cyclopentan-1-amine
CID 64680170
7-(5-chloropentyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 64578046
1-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbutan-2-ol
CID 64819132
N-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-4-fluoroaniline
CID 64579858
N-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]propan-1-amine
CID 64576603
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbutan-1-amine
CID 64576410
7-(oxiran-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 64576294
N-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-4-methylaniline
CID 64580438

Frequently Asked Questions

What is the IUPAC name of 8-(2-fluoroethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The IUPAC name of 8-(2-fluoroethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (CID 130686526) is 8-(2-fluoroethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.
What is the SMILES notation for 8-(2-fluoroethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The canonical SMILES for 8-(2-fluoroethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is FCCN1CCCn2cnnc2C1.
What is the InChIKey of 8-(2-fluoroethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The InChIKey is XPJCTHJPKNCFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN4/c9-2-5-12-3-1-4-13-7-10-11-8(13)6-12/h7H,1-6H2.
What are the key properties of 8-(2-fluoroethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
8-(2-fluoroethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine has a molecular weight of 184.22 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluoroethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is sourced from PubChem (CID 130686526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).