2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline

C12H16N4O2 — CID 43524963

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline
SMILESCOc1ccc(OCc2nnc(C)n2C)c(N)c1
InChIInChI=1S/C12H16N4O2/c1-8-14-15-12(16(8)2)7-18-11-5-4-9(17-3)6-10(11)13/h4-6H,7,13H2,1-3H3
InChIKeyTUDGBAKFBXFQKN-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.29
Rot. Bonds4

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline (PubChem CID 43524963) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline
PubChem CID43524963
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline
SMILESCOc1ccc(OCc2nnc(C)n2C)c(N)c1
InChIInChI=1S/C12H16N4O2/c1-8-14-15-12(16(8)2)7-18-11-5-4-9(17-3)6-10(11)13/h4-6H,7,13H2,1-3H3
InChIKeyTUDGBAKFBXFQKN-UHFFFAOYSA-N
XLogP1.29
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.29
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

1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methoxyphenyl]ethanamine
CID 82000899
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline
CID 82475282
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline
CID 55217994
3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole
CID 83236459
2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 82015149
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxyphenyl]ethanol
CID 43524917
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-4-ethoxybenzoate
CID 61323181
5-methoxy-2-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]aniline
CID 82891995
[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine
CID 63044621
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methylbenzonitrile
CID 103760389
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline
CID 62019074
5-methoxy-2-(pyridin-2-ylmethoxy)aniline
CID 16775223

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline (CID 43524963) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline is COc1ccc(OCc2nnc(C)n2C)c(N)c1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline?
The InChIKey is TUDGBAKFBXFQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8-14-15-12(16(8)2)7-18-11-5-4-9(17-3)6-10(11)13/h4-6H,7,13H2,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline has a molecular weight of 248.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline is sourced from PubChem (CID 43524963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).