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

C12H10N6 — CID 113384289

IUPAC4-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline
SMILESNc1ccc(-c2ncn(-c3ccncn3)n2)cc1
InChIInChI=1S/C12H10N6/c13-10-3-1-9(2-4-10)12-16-8-18(17-12)11-5-6-14-7-15-11/h1-8H,13H2
InChIKeyDDLJICVZUBUHIF-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.31
Rot. Bonds2

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

4-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline (PubChem CID 113384289) has the molecular formula C12H10N6 and a molecular weight of 238.25 g/mol. Its IUPAC name is 4-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline
PubChem CID113384289
Molecular FormulaC12H10N6
Molecular Weight238.25 g/mol
Exact Mass238.10
IUPAC Name4-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline
SMILESNc1ccc(-c2ncn(-c3ccncn3)n2)cc1
InChIInChI=1S/C12H10N6/c13-10-3-1-9(2-4-10)12-16-8-18(17-12)11-5-6-14-7-15-11/h1-8H,13H2
InChIKeyDDLJICVZUBUHIF-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

3-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline
CID 113384297
4-(1-pyrimidin-2-yl-1,2,4-triazol-3-yl)aniline
CID 113384295
4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4-triazol-3-yl]aniline
CID 113384290
4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]aniline
CID 68773100
4-amino-1-pyrimidin-4-ylpyrazole-3-carboxylic acid
CID 107346001
4-(2-pyridin-4-ylpyrimidin-5-yl)aniline
CID 22416326
2-[3-(4-ethoxyphenyl)-1,2,4-triazol-1-yl]pyridine
CID 166328957
3-phenyl-1-pyrimidin-4-ylpyrazol-5-amine
CID 79823189
4-(triazol-2-yl)pyrimidine
CID 46210360
4-(4-pyridin-4-ylpyrimidin-2-yl)aniline
CID 116899054
4-chloro-3-methyl-1-pyrimidin-4-ylpyrazol-5-amine
CID 79816701
4-[1-(3-methylbut-2-enyl)-1,2,4-triazol-3-yl]aniline
CID 114014065

Frequently Asked Questions

What is the IUPAC name of 4-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline (CID 113384289) is 4-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline is Nc1ccc(-c2ncn(-c3ccncn3)n2)cc1.
What is the InChIKey of 4-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline?
The InChIKey is DDLJICVZUBUHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6/c13-10-3-1-9(2-4-10)12-16-8-18(17-12)11-5-6-14-7-15-11/h1-8H,13H2.
What are the key properties of 4-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline?
4-(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 4-(1-pyrimidin-4-yl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 113384289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).