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

C12H16N4O — CID 82475282

IUPAC5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline
SMILESCOc1ccc(Cc2nnc(C)n2C)cc1N
InChIInChI=1S/C12H16N4O/c1-8-14-15-12(16(8)2)7-9-4-5-11(17-3)10(13)6-9/h4-6H,7,13H2,1-3H3
InChIKeyMBKAKYJVXPPYRP-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.31
Rot. Bonds3

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

5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline (PubChem CID 82475282) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline
PubChem CID82475282
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline
SMILESCOc1ccc(Cc2nnc(C)n2C)cc1N
InChIInChI=1S/C12H16N4O/c1-8-14-15-12(16(8)2)7-9-4-5-11(17-3)10(13)6-9/h4-6H,7,13H2,1-3H3
InChIKeyMBKAKYJVXPPYRP-UHFFFAOYSA-N
XLogP1.31
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.31
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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline
CID 43524963
2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 82476204
2-methoxy-5-[(5-methyl-1H-pyrazol-3-yl)methyl]aniline
CID 82471882
5-[(3-amino-4-methoxyphenyl)methyl]-3H-1,3,4-oxadiazole-2-thione
CID 82476663
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyridine
CID 18726727
4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-amine
CID 90681304
5-(fluoromethyl)-2-methoxyaniline
CID 84650155
5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 82486384
4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyaniline
CID 82472145
[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine
CID 63044621
2-methoxy-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 61225934
2-methoxy-5-[2-(methylamino)propyl]aniline
CID 82257468

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline?
The IUPAC name of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline (CID 82475282) is 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline.
What is the SMILES notation for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline?
The canonical SMILES for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline is COc1ccc(Cc2nnc(C)n2C)cc1N.
What is the InChIKey of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline?
The InChIKey is MBKAKYJVXPPYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-8-14-15-12(16(8)2)7-9-4-5-11(17-3)10(13)6-9/h4-6H,7,13H2,1-3H3.
What are the key properties of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline?
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline has a molecular weight of 232.29 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline is sourced from PubChem (CID 82475282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).