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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Related Compounds

4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 173151545
(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine
CID 11245572
3-benzyl-1-[3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenylurea;molecular hydrogen
CID 143350068
N-[4-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzamide
CID 71590612
tert-butyl N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
CID 20609980
N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(5-methylthiophen-2-yl)propyl]benzamide
CID 122668161
N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]undec-10-ynamide
CID 176954285
4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide;phosphoric acid
CID 56925094
2,2,3,3,5,5,6,6-octadeuterio-4,4-difluoro-N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
CID 58275905
4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]piperidine-3-carboxamide
CID 145087448
N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]cyclohexanecarboxamide
CID 126585471
3-ethyl-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]cyclopentane-1-carboxamide
CID 122668199

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).