3,3-dimethyl-8-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane

C12H20N4 — CID 123977062

IUPAC3,3-dimethyl-8-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CCC(C1)N2Cc1ncn[nH]1
InChIInChI=1S/C12H20N4/c1-12(2)5-9-3-4-10(6-12)16(9)7-11-13-8-14-15-11/h8-10H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyCRLAHMWGDGGUAP-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.96
Rot. Bonds2

About 3,3-dimethyl-8-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane

3,3-dimethyl-8-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 123977062) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 3,3-dimethyl-8-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3,3-dimethyl-8-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane
PubChem CID123977062
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name3,3-dimethyl-8-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CCC(C1)N2Cc1ncn[nH]1
InChIInChI=1S/C12H20N4/c1-12(2)5-9-3-4-10(6-12)16(9)7-11-13-8-14-15-11/h8-10H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyCRLAHMWGDGGUAP-UHFFFAOYSA-N
XLogP1.96
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3,3-dimethyl-8-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane (CID 123977062) is 3,3-dimethyl-8-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3,3-dimethyl-8-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3,3-dimethyl-8-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane is CC1(C)CC2CCC(C1)N2Cc1ncn[nH]1.
What is the InChIKey of 3,3-dimethyl-8-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is CRLAHMWGDGGUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-12(2)5-9-3-4-10(6-12)16(9)7-11-13-8-14-15-11/h8-10H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 3,3-dimethyl-8-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane?
3,3-dimethyl-8-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 220.32 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-(1H-1,2,4-triazol-5-ylmethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 123977062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).