3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline

C14H15N5O — CID 79818145

IUPAC3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline
SMILESCc1cc2nnc(COc3cccc(N)c3)n2c(C)n1
InChIInChI=1S/C14H15N5O/c1-9-6-13-17-18-14(19(13)10(2)16-9)8-20-12-5-3-4-11(15)7-12/h3-7H,8,15H2,1-2H3
InChIKeyUOLIIQXXASMVRT-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.90
Rot. Bonds3

About 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline

3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline (PubChem CID 79818145) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline.

Molecular Properties

Compound Name3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline
PubChem CID79818145
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline
SMILESCc1cc2nnc(COc3cccc(N)c3)n2c(C)n1
InChIInChI=1S/C14H15N5O/c1-9-6-13-17-18-14(19(13)10(2)16-9)8-20-12-5-3-4-11(15)7-12/h3-7H,8,15H2,1-2H3
InChIKeyUOLIIQXXASMVRT-UHFFFAOYSA-N
XLogP1.90
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-methylimidazol-2-yl)methoxy]aniline
CID 39201154
5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117256997
N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]-2-methylpropan-2-amine
CID 79816526
2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-3-methylaniline
CID 79817280
3-[(3,5-dimethylphenyl)methoxy]aniline
CID 54909105
3-[(1-phenyltetrazol-5-yl)methoxy]aniline
CID 61035872
3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline
CID 82485119
5-chloro-3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117257005
3-[(3-fluorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 117257148
4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]aniline
CID 79817682
3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline
CID 82475291
3-(isoquinolin-3-ylmethoxy)aniline
CID 139970674

Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline?
The IUPAC name of 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline (CID 79818145) is 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline.
What is the SMILES notation for 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline?
The canonical SMILES for 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline is Cc1cc2nnc(COc3cccc(N)c3)n2c(C)n1.
What is the InChIKey of 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline?
The InChIKey is UOLIIQXXASMVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-9-6-13-17-18-14(19(13)10(2)16-9)8-20-12-5-3-4-11(15)7-12/h3-7H,8,15H2,1-2H3.
What are the key properties of 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline?
3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline has a molecular weight of 269.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline is sourced from PubChem (CID 79818145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).