4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide

C22H31N5O — CID 173151545

IUPAC4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nnc(C(N)=O)n1C1CC2CCC(C1)N2CCCc1ccccc1
InChIInChI=1S/C22H31N5O/c1-15(2)21-24-25-22(20(23)28)27(21)19-13-17-10-11-18(14-19)26(17)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,6,9-14H2,1-2H3,(H2,23,28)
InChIKeyLUTVKEBKDFPPPW-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.30
Rot. Bonds7

About 4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide

4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 173151545) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID173151545
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nnc(C(N)=O)n1C1CC2CCC(C1)N2CCCc1ccccc1
InChIInChI=1S/C22H31N5O/c1-15(2)21-24-25-22(20(23)28)27(21)19-13-17-10-11-18(14-19)26(17)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,6,9-14H2,1-2H3,(H2,23,28)
InChIKeyLUTVKEBKDFPPPW-UHFFFAOYSA-N
XLogP3.30
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 173151545) is 4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide is CC(C)c1nnc(C(N)=O)n1C1CC2CCC(C1)N2CCCc1ccccc1.
What is the InChIKey of 4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is LUTVKEBKDFPPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-15(2)21-24-25-22(20(23)28)27(21)19-13-17-10-11-18(14-19)26(17)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,6,9-14H2,1-2H3,(H2,23,28).
What are the key properties of 4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 173151545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).