3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline

C10H12N4O — CID 155639569

IUPAC3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline
SMILES[2H]C([2H])([2H])Oc1c(N)cccc1-c1ncn(C)n1
InChIInChI=1S/C10H12N4O/c1-14-6-12-10(13-14)7-4-3-5-8(11)9(7)15-2/h3-6H,11H2,1-2H3/i2D3
InChIKeyFIAZRZSVFOMYSD-BMSJAHLVSA-N
MW207.25 g/mol
LogP1.07
Rot. Bonds3

About 3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline

3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline (PubChem CID 155639569) has the molecular formula C10H12N4O and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline.

Molecular Properties

Compound Name3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline
PubChem CID155639569
Molecular FormulaC10H12N4O
Molecular Weight207.25 g/mol
Exact Mass207.12
IUPAC Name3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline
SMILES[2H]C([2H])([2H])Oc1c(N)cccc1-c1ncn(C)n1
InChIInChI=1S/C10H12N4O/c1-14-6-12-10(13-14)7-4-3-5-8(11)9(7)15-2/h3-6H,11H2,1-2H3/i2D3
InChIKeyFIAZRZSVFOMYSD-BMSJAHLVSA-N
XLogP1.07
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline?
The IUPAC name of 3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline (CID 155639569) is 3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline.
What is the SMILES notation for 3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline?
The canonical SMILES for 3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline is [2H]C([2H])([2H])Oc1c(N)cccc1-c1ncn(C)n1.
What is the InChIKey of 3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline?
The InChIKey is FIAZRZSVFOMYSD-BMSJAHLVSA-N. The full InChI is InChI=1S/C10H12N4O/c1-14-6-12-10(13-14)7-4-3-5-8(11)9(7)15-2/h3-6H,11H2,1-2H3/i2D3.
What are the key properties of 3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline?
3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline has a molecular weight of 207.25 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline is sourced from PubChem (CID 155639569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).