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

C22H32N4 — CID 71089222

IUPAC3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCCc1ccccc1
InChIInChI=1S/C22H32N4/c1-16(2)22-24-23-17(3)26(22)21-14-19-11-12-20(15-21)25(19)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,16,19-21H,7,10-15H2,1-3H3
InChIKeyDFFSFZTZHLTEQF-UHFFFAOYSA-N
MW352.53 g/mol
LogP4.51
Rot. Bonds6

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

3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane (PubChem CID 71089222) has the molecular formula C22H32N4 and a molecular weight of 352.53 g/mol. Its IUPAC name is 3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane
PubChem CID71089222
Molecular FormulaC22H32N4
Molecular Weight352.53 g/mol
Exact Mass352.26
IUPAC Name3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCCc1ccccc1
InChIInChI=1S/C22H32N4/c1-16(2)22-24-23-17(3)26(22)21-14-19-11-12-20(15-21)25(19)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,16,19-21H,7,10-15H2,1-3H3
InChIKeyDFFSFZTZHLTEQF-UHFFFAOYSA-N
XLogP4.51
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane (CID 71089222) is 3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCCc1ccccc1.
What is the InChIKey of 3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is DFFSFZTZHLTEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4/c1-16(2)22-24-23-17(3)26(22)21-14-19-11-12-20(15-21)25(19)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,16,19-21H,7,10-15H2,1-3H3.
What are the key properties of 3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane?
3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 352.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 71089222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).