N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine

C16H21N5 — CID 43673429

IUPACN-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1ncn(Cc2ccc(NC3CN4CCC3CC4)cc2)n1
InChIInChI=1S/C16H21N5/c1-3-15(4-2-13(1)9-21-12-17-11-18-21)19-16-10-20-7-5-14(16)6-8-20/h1-4,11-12,14,16,19H,5-10H2
InChIKeyLZZMGERRNQWDDC-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.83
Rot. Bonds4

About N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43673429) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43673429
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC NameN-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1ncn(Cc2ccc(NC3CN4CCC3CC4)cc2)n1
InChIInChI=1S/C16H21N5/c1-3-15(4-2-13(1)9-21-12-17-11-18-21)19-16-10-20-7-5-14(16)6-8-20/h1-4,11-12,14,16,19H,5-10H2
InChIKeyLZZMGERRNQWDDC-UHFFFAOYSA-N
XLogP1.83
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43684589
N-(2,3-dimethylcyclohexyl)-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 64761194
1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine
CID 43673426
N-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3322898
N-(cyclopentylmethyl)-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 62071913
N-(1-cyclopropylpropyl)-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 64917969
N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 143722818
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 30938195
2-cyclopentyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 86928588
N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43732240
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617024
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 43673429) is N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine is c1ncn(Cc2ccc(NC3CN4CCC3CC4)cc2)n1.
What is the InChIKey of N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is LZZMGERRNQWDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5/c1-3-15(4-2-13(1)9-21-12-17-11-18-21)19-16-10-20-7-5-14(16)6-8-20/h1-4,11-12,14,16,19H,5-10H2.
What are the key properties of N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 283.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43673429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).