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

C12H10N6 — CID 113384295

IUPAC4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline
SMILESNc1ccc(-c2ncn(-c3ncccn3)n2)cc1
InChIInChI=1S/C12H10N6/c13-10-4-2-9(3-5-10)11-16-8-18(17-11)12-14-6-1-7-15-12/h1-8H,13H2
InChIKeyOKUJJTLZDPQFIM-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.31
Rot. Bonds2

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

4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline (PubChem CID 113384295) has the molecular formula C12H10N6 and a molecular weight of 238.25 g/mol. Its IUPAC name is 4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline
PubChem CID113384295
Molecular FormulaC12H10N6
Molecular Weight238.25 g/mol
Exact Mass238.10
IUPAC Name4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline
SMILESNc1ccc(-c2ncn(-c3ncccn3)n2)cc1
InChIInChI=1S/C12H10N6/c13-10-4-2-9(3-5-10)11-16-8-18(17-11)12-14-6-1-7-15-12/h1-8H,13H2
InChIKeyOKUJJTLZDPQFIM-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
4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline
CID 113384290
4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 89373120
4-[1-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]aniline
CID 113384251
4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline
CID 68773100
4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline
CID 114014065
3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-4-amine
CID 83222410
4-[1-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
CID 102939598
3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline
CID 113384297
2-[3-(4-ethoxyphenyl)-1,2,4-triazol-1-yl]pyridine
CID 166328957
3-[1-(5-bromo-4-methoxypyrimidin-2-yl)-1,2,4-triazol-3-yl]aniline
CID 106998496
4-(2-pyridin-4-ylpyrimidin-5-yl)aniline
CID 22416326

Frequently Asked Questions

What is the IUPAC name of 4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline (CID 113384295) is 4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline is Nc1ccc(-c2ncn(-c3ncccn3)n2)cc1.
What is the InChIKey of 4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline?
The InChIKey is OKUJJTLZDPQFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6/c13-10-4-2-9(3-5-10)11-16-8-18(17-11)12-14-6-1-7-15-12/h1-8H,13H2.
What are the key properties of 4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline?
4-(1-pyrimidin-2-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 4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 113384295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).