3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline

C12H10N6 — CID 113384297

IUPAC3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline
SMILESNc1cccc(-c2ncn(-c3ccncn3)n2)c1
InChIInChI=1S/C12H10N6/c13-10-3-1-2-9(6-10)12-16-8-18(17-12)11-4-5-14-7-15-11/h1-8H,13H2
InChIKeyAGAGHXFHNOHBJJ-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.31
Rot. Bonds2

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

3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline (PubChem CID 113384297) has the molecular formula C12H10N6 and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline
PubChem CID113384297
Molecular FormulaC12H10N6
Molecular Weight238.25 g/mol
Exact Mass238.10
IUPAC Name3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline
SMILESNc1cccc(-c2ncn(-c3ccncn3)n2)c1
InChIInChI=1S/C12H10N6/c13-10-3-1-2-9(6-10)12-16-8-18(17-12)11-4-5-14-7-15-11/h1-8H,13H2
InChIKeyAGAGHXFHNOHBJJ-UHFFFAOYSA-N
XLogP1.31
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.31
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

4-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline
CID 113384289
3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline
CID 106998496
2-[3-(3-ethoxyphenyl)-1,2,4-triazol-1-yl]pyridine
CID 166328958
3-phenyl-1-pyrimidin-4-ylpyrazol-5-amine
CID 79823189
3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline
CID 114280236
3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline
CID 113384275
2-(3-bromo-1,2,4-triazol-1-yl)pyridine;2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pyridine
CID 159905303
3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline
CID 107912170
3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol
CID 113384263
4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline
CID 113384295
3-pyrimidin-5-ylaniline
CID 7162049
3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
CID 106929503

Frequently Asked Questions

What is the IUPAC name of 3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline (CID 113384297) is 3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline is Nc1cccc(-c2ncn(-c3ccncn3)n2)c1.
What is the InChIKey of 3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline?
The InChIKey is AGAGHXFHNOHBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6/c13-10-3-1-2-9(6-10)12-16-8-18(17-12)11-4-5-14-7-15-11/h1-8H,13H2.
What are the key properties of 3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline?
3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline has a molecular weight of 238.25 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 113384297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).