(1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane

C20H28N4 — CID 11416092

IUPAC(1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C20H28N4/c1-14(2)20-22-21-15(3)24(20)19-11-17-9-10-18(12-19)23(17)13-16-7-5-4-6-8-16/h4-8,14,17-19H,9-13H2,1-3H3/t17-,18+,19?
InChIKeyYHGHRIAZABSSGB-DFNIBXOVSA-N
MW324.47 g/mol
LogP4.08
Rot. Bonds4

About (1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane

(1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 11416092) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is (1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
PubChem CID11416092
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name(1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
SMILESCc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C20H28N4/c1-14(2)20-22-21-15(3)24(20)19-11-17-9-10-18(12-19)23(17)13-16-7-5-4-6-8-16/h4-8,14,17-19H,9-13H2,1-3H3/t17-,18+,19?
InChIKeyYHGHRIAZABSSGB-DFNIBXOVSA-N
XLogP4.08
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane (CID 11416092) is (1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane is Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1.
What is the InChIKey of (1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is YHGHRIAZABSSGB-DFNIBXOVSA-N. The full InChI is InChI=1S/C20H28N4/c1-14(2)20-22-21-15(3)24(20)19-11-17-9-10-18(12-19)23(17)13-16-7-5-4-6-8-16/h4-8,14,17-19H,9-13H2,1-3H3/t17-,18+,19?.
What are the key properties of (1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 324.47 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-benzyl-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11416092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).