2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline

C13H18N4O — CID 82479548

IUPAC2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline
SMILESCC(C)c1nc(COc2ccccc2N)nn1C
InChIInChI=1S/C13H18N4O/c1-9(2)13-15-12(16-17(13)3)8-18-11-7-5-4-6-10(11)14/h4-7,9H,8,14H2,1-3H3
InChIKeyAPQOGYFQRRMEQG-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.10
Rot. Bonds4

About 2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline

2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline (PubChem CID 82479548) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline.

Molecular Properties

Compound Name2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline
PubChem CID82479548
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline
SMILESCC(C)c1nc(COc2ccccc2N)nn1C
InChIInChI=1S/C13H18N4O/c1-9(2)13-15-12(16-17(13)3)8-18-11-7-5-4-6-10(11)14/h4-7,9H,8,14H2,1-3H3
InChIKeyAPQOGYFQRRMEQG-UHFFFAOYSA-N
XLogP2.10
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethyl)-1-methyl-5-propan-2-yl-1,2,4-triazole
CID 170376047
2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 63746223
2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 63747212
[5-[(2-chlorophenoxy)methyl]-2-methyl-1,2,4-triazol-3-yl]methanamine
CID 82481637
2-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline
CID 82475294
2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methoxy]aniline
CID 82487970
2-fluoro-5-[2-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)ethyl]aniline
CID 82485622
2-[(2-aminophenoxy)methyl]quinazolin-4-amine
CID 61026770
2-[[7-[(2-aminophenoxy)methyl]naphthalen-2-yl]methoxy]aniline
CID 139627675
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline
CID 61026773
2-(pyridin-4-ylmethoxy)aniline
CID 16788077
2-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
CID 102999319

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline?
The IUPAC name of 2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline (CID 82479548) is 2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline.
What is the SMILES notation for 2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline?
The canonical SMILES for 2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline is CC(C)c1nc(COc2ccccc2N)nn1C.
What is the InChIKey of 2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline?
The InChIKey is APQOGYFQRRMEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9(2)13-15-12(16-17(13)3)8-18-11-7-5-4-6-10(11)14/h4-7,9H,8,14H2,1-3H3.
What are the key properties of 2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline?
2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline has a molecular weight of 246.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methoxy]aniline is sourced from PubChem (CID 82479548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).