(1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane

C13H16N6 — CID 59511206

IUPAC(1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane
SMILESc1ccc(-n2nnnc2N2C[C@H]3CC[C@@H]2CN3)cc1
InChIInChI=1S/C13H16N6/c1-2-4-11(5-3-1)19-13(15-16-17-19)18-9-10-6-7-12(18)8-14-10/h1-5,10,12,14H,6-9H2/t10-,12-/m1/s1
InChIKeyBGHJZFFEHKUDTP-ZYHUDNBSSA-N
MW256.31 g/mol
LogP0.60
Rot. Bonds2

About (1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane

(1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane (PubChem CID 59511206) has the molecular formula C13H16N6 and a molecular weight of 256.31 g/mol. Its IUPAC name is (1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane
PubChem CID59511206
Molecular FormulaC13H16N6
Molecular Weight256.31 g/mol
Exact Mass256.14
IUPAC Name(1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane
SMILESc1ccc(-n2nnnc2N2C[C@H]3CC[C@@H]2CN3)cc1
InChIInChI=1S/C13H16N6/c1-2-4-11(5-3-1)19-13(15-16-17-19)18-9-10-6-7-12(18)8-14-10/h1-5,10,12,14H,6-9H2/t10-,12-/m1/s1
InChIKeyBGHJZFFEHKUDTP-ZYHUDNBSSA-N
XLogP0.60
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-4-(1-phenyltetrazol-5-yl)piperazine
CID 47453668
1-phenyl-5-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]tetrazole
CID 97262694
5-[2-(chloromethyl)pyrrolidin-1-yl]-1-phenyltetrazole
CID 63389979
1-[1-(1-phenyltetrazol-5-yl)piperidin-3-yl]imidazolidin-2-one
CID 133314224
(4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 154823989
(1R,5R)-3-(1-phenyltetrazol-5-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
CID 72904522
4-hydroxy-1-(1-phenyltetrazol-5-yl)pyrrolidine-2-carboxamide
CID 4835584
(3R)-1-(1-phenyltetrazol-5-yl)piperidin-3-amine
CID 102986512
1-(1-phenyltetrazol-5-yl)piperidin-3-ol
CID 18074907
2-(2-chloroethyl)-1-(1-phenyltetrazol-5-yl)piperidine
CID 63392298
(1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane
CID 10352979
5-[2-(3-chloropropyl)pyrrolidin-1-yl]-1-phenyltetrazole
CID 63390156

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane?
The IUPAC name of (1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane (CID 59511206) is (1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane.
What is the SMILES notation for (1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane?
The canonical SMILES for (1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane is c1ccc(-n2nnnc2N2C[C@H]3CC[C@@H]2CN3)cc1.
What is the InChIKey of (1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane?
The InChIKey is BGHJZFFEHKUDTP-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H16N6/c1-2-4-11(5-3-1)19-13(15-16-17-19)18-9-10-6-7-12(18)8-14-10/h1-5,10,12,14H,6-9H2/t10-,12-/m1/s1.
What are the key properties of (1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane?
(1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane has a molecular weight of 256.31 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 59511206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).