5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane

C8H12N4 — CID 142733441

IUPAC5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane
SMILESc1nncn1C1CNCC2CC21
InChIInChI=1S/C8H12N4/c1-6-2-9-3-8(7(1)6)12-4-10-11-5-12/h4-9H,1-3H2
InChIKeyYULILWYNWQZYQO-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.06
Rot. Bonds1

About 5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane

5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane (PubChem CID 142733441) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane
PubChem CID142733441
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane
SMILESc1nncn1C1CNCC2CC21
InChIInChI=1S/C8H12N4/c1-6-2-9-3-8(7(1)6)12-4-10-11-5-12/h4-9H,1-3H2
InChIKeyYULILWYNWQZYQO-UHFFFAOYSA-N
XLogP0.06
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane
CID 118230656
(1R,5S)-6-(1,2,4-triazol-4-ylmethyl)-3-azabicyclo[3.1.0]hexane
CID 67987552
(1R,5R,6S)-5-fluoro-3-azabicyclo[4.1.0]heptane
CID 130682149
4-[(3R)-5-methylpyrrolidin-3-yl]-1,2,4-triazole
CID 89151158
(1S,6R)-6-phenyl-3-azabicyclo[3.2.0]heptane
CID 90760686
3-azabicyclo[3.1.0]hexane;dihydrochloride
CID 140512684
(1R,5S)-6-iodo-3,6-diazabicyclo[3.2.0]heptane
CID 143887791
3-azabicyclo[4.1.0]heptan-5-ylmethanamine;dihydrochloride
CID 155896224
cis-(1S,2R)-2-(1,2,4-triazol-4-yl)cyclopentan-1-amine
CID 178191125
5-(tetrazol-2-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 89410034
(1S,5S,6R)-6-(4-methylphenyl)-3-azabicyclo[3.2.0]heptane
CID 124583210
(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane
CID 11298447

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of 5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane (CID 142733441) is 5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for 5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane is c1nncn1C1CNCC2CC21.
What is the InChIKey of 5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is YULILWYNWQZYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c1-6-2-9-3-8(7(1)6)12-4-10-11-5-12/h4-9H,1-3H2.
What are the key properties of 5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane?
5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 164.21 g/mol, XLogP of 0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 142733441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).