(1S,5R)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

C15H26N4 — CID 91829358

IUPAC(1S,5R)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCCc1n[nH]c(CN2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1
InChIInChI=1S/C15H26N4/c1-5-12-16-13(18-17-12)8-19-10-15(4)7-11(19)6-14(2,3)9-15/h11H,5-10H2,1-4H3,(H,16,17,18)/t11-,15-/m1/s1
InChIKeySGIQSKUGEQZHFE-IAQYHMDHSA-N
MW262.40 g/mol
LogP2.77
Rot. Bonds3

About (1S,5R)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

(1S,5R)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 91829358) has the molecular formula C15H26N4 and a molecular weight of 262.40 g/mol. Its IUPAC name is (1S,5R)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID91829358
Molecular FormulaC15H26N4
Molecular Weight262.40 g/mol
Exact Mass262.22
IUPAC Name(1S,5R)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCCc1n[nH]c(CN2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1
InChIInChI=1S/C15H26N4/c1-5-12-16-13(18-17-12)8-19-10-15(4)7-11(19)6-14(2,3)9-15/h11H,5-10H2,1-4H3,(H,16,17,18)/t11-,15-/m1/s1
InChIKeySGIQSKUGEQZHFE-IAQYHMDHSA-N
XLogP2.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 91829358) is (1S,5R)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is CCc1n[nH]c(CN2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1.
What is the InChIKey of (1S,5R)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is SGIQSKUGEQZHFE-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H26N4/c1-5-12-16-13(18-17-12)8-19-10-15(4)7-11(19)6-14(2,3)9-15/h11H,5-10H2,1-4H3,(H,16,17,18)/t11-,15-/m1/s1.
What are the key properties of (1S,5R)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
(1S,5R)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 262.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 91829358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).