2-methoxy-3-[1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,4-triazol-3-yl]aniline

C16H21N5O2 — CID 168868158

IUPAC2-methoxy-3-[1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,4-triazol-3-yl]aniline
SMILESCOc1c(N)cccc1-c1nc(N2C3CCC2COC3)n(C)n1
InChIInChI=1S/C16H21N5O2/c1-20-16(21-10-6-7-11(21)9-23-8-10)18-15(19-20)12-4-3-5-13(17)14(12)22-2/h3-5,10-11H,6-9,17H2,1-2H3
InChIKeyDTUKYQQLHBMQAA-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.44
Rot. Bonds3

About 2-methoxy-3-[1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,4-triazol-3-yl]aniline

2-methoxy-3-[1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,4-triazol-3-yl]aniline (PubChem CID 168868158) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-methoxy-3-[1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-methoxy-3-[1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,4-triazol-3-yl]aniline
PubChem CID168868158
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name2-methoxy-3-[1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,4-triazol-3-yl]aniline
SMILESCOc1c(N)cccc1-c1nc(N2C3CCC2COC3)n(C)n1
InChIInChI=1S/C16H21N5O2/c1-20-16(21-10-6-7-11(21)9-23-8-10)18-15(19-20)12-4-3-5-13(17)14(12)22-2/h3-5,10-11H,6-9,17H2,1-2H3
InChIKeyDTUKYQQLHBMQAA-UHFFFAOYSA-N
XLogP1.44
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 90135673
(5S)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine
CID 139581213
(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-amine
CID 139581315
3-(1-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-fluoro-2-methoxyBenzenamine
CID 154663034
5-Fluoro-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)aniline
CID 166492558
2-Methoxy-3-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]aniline
CID 168859207
2-Methoxy-3-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline
CID 168859266
3-[1-(2-Fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline
CID 170439736
3-[1-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline
CID 170439739
2-(2,2-Difluoroethoxy)-3-(1-methyl-1,2,4-triazol-3-yl)aniline
CID 171532649
4-{5-[1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl}morpholine
CID 72937954
2-Ethoxy-5-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)aniline
CID 83966816

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-methoxy-3-[1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,4-triazol-3-yl]aniline (CID 168868158) is 2-methoxy-3-[1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-methoxy-3-[1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-methoxy-3-[1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,4-triazol-3-yl]aniline is COc1c(N)cccc1-c1nc(N2C3CCC2COC3)n(C)n1.
What is the InChIKey of 2-methoxy-3-[1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is DTUKYQQLHBMQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-20-16(21-10-6-7-11(21)9-23-8-10)18-15(19-20)12-4-3-5-13(17)14(12)22-2/h3-5,10-11H,6-9,17H2,1-2H3.
What are the key properties of 2-methoxy-3-[1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,4-triazol-3-yl]aniline?
2-methoxy-3-[1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 315.38 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 168868158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).