N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine

C15H18ClN5 — CID 105363940

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine
SMILESClc1ccc(-n2cncn2)c(NC2CCN3CCC2C3)c1
InChIInChI=1S/C15H18ClN5/c16-12-1-2-15(21-10-17-9-18-21)14(7-12)19-13-4-6-20-5-3-11(13)8-20/h1-2,7,9-11,13,19H,3-6,8H2
InChIKeyHQDFHGABIFKCDL-UHFFFAOYSA-N
MW303.80 g/mol
LogP2.43
Rot. Bonds3

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine (PubChem CID 105363940) has the molecular formula C15H18ClN5 and a molecular weight of 303.80 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine
PubChem CID105363940
Molecular FormulaC15H18ClN5
Molecular Weight303.80 g/mol
Exact Mass303.13
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine
SMILESClc1ccc(-n2cncn2)c(NC2CCN3CCC2C3)c1
InChIInChI=1S/C15H18ClN5/c16-12-1-2-15(21-10-17-9-18-21)14(7-12)19-13-4-6-20-5-3-11(13)8-20/h1-2,7,9-11,13,19H,3-6,8H2
InChIKeyHQDFHGABIFKCDL-UHFFFAOYSA-N
XLogP2.43
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.80
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline
CID 43680892
2-N-(1-azabicyclo[3.2.1]octan-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
CID 105364252
N-(5-chloro-2-ethoxyphenyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105364394
5-chloro-N-ethyl-2-(1,2,4-triazol-1-yl)aniline
CID 43228690
N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43231355
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 8686385
N-(3-chlorophenyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105363660
2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 154858669
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583209
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 9116505
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 40952874
N-(2-chloro-3-pyridinyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105364008

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine (CID 105363940) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine is Clc1ccc(-n2cncn2)c(NC2CCN3CCC2C3)c1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine?
The InChIKey is HQDFHGABIFKCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5/c16-12-1-2-15(21-10-17-9-18-21)14(7-12)19-13-4-6-20-5-3-11(13)8-20/h1-2,7,9-11,13,19H,3-6,8H2.
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine has a molecular weight of 303.80 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine is sourced from PubChem (CID 105363940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).