4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]aniline

C15H12N6 — CID 22479841

IUPAC4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]aniline
SMILESNc1ccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)cc1
InChIInChI=1S/C15H12N6/c16-11-4-1-9(2-5-11)14-12-7-10(15-17-8-18-21-15)3-6-13(12)19-20-14/h1-8H,16H2,(H,19,20)(H,17,18,21)
InChIKeyFOPVBTQYUQMZRS-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.60
Rot. Bonds2

About 4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]aniline

4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]aniline (PubChem CID 22479841) has the molecular formula C15H12N6 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]aniline
PubChem CID22479841
Molecular FormulaC15H12N6
Molecular Weight276.30 g/mol
Exact Mass276.11
IUPAC Name4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]aniline
SMILESNc1ccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)cc1
InChIInChI=1S/C15H12N6/c16-11-4-1-9(2-5-11)14-12-7-10(15-17-8-18-21-15)3-6-13(12)19-20-14/h1-8H,16H2,(H,19,20)(H,17,18,21)
InChIKeyFOPVBTQYUQMZRS-UHFFFAOYSA-N
XLogP2.60
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-Fluorophenyl)(1h-indazol-5-yl)]-5-(pyrrolidinylmethyl)-1h-1,2,4-triazole
CID 10021535
3-(4-aminophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905259
3-(4-fluoro-1H-indazol-5-yl)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylpyrazolo[1,5-c]pyrimidine
CID 135222842
3-[3-(3-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
CID 164609137
3-[3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
CID 164610783
3-[3-(2-methylpyrazol-3-yl)phenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
CID 164611880
3-[3-(1-methylpyrazol-4-yl)phenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
CID 164612602
N-[3-[5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl]ethanesulfonamide
CID 164614319
5-(4-propan-2-yl-1,2,4-triazol-3-yl)-3-(3-pyridin-3-ylphenyl)-1H-indazole
CID 164616157
3-[3-[1-(methoxymethyl)pyrazol-4-yl]phenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
CID 164624119
US10155769, Example 24
CID 134450122
US10155769, Example 28
CID 134450125

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]aniline?
The IUPAC name of 4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]aniline (CID 22479841) is 4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]aniline.
What is the SMILES notation for 4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]aniline?
The canonical SMILES for 4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]aniline is Nc1ccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)cc1.
What is the InChIKey of 4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]aniline?
The InChIKey is FOPVBTQYUQMZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6/c16-11-4-1-9(2-5-11)14-12-7-10(15-17-8-18-21-15)3-6-13(12)19-20-14/h1-8H,16H2,(H,19,20)(H,17,18,21).
What are the key properties of 4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]aniline?
4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]aniline has a molecular weight of 276.30 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]aniline is sourced from PubChem (CID 22479841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).