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

C12H11N5 — CID 129406027

IUPAC2-[(3R)-3-(1H-pyrrol-2-yl)-3H-1,2,4-triazol-5-yl]aniline
SMILESNc1ccccc1C1=N[C@@H](c2ccc[nH]2)N=N1
InChIInChI=1S/C12H11N5/c13-9-5-2-1-4-8(9)11-15-12(17-16-11)10-6-3-7-14-10/h1-7,12,14H,13H2/t12-/m1/s1
InChIKeyNVXKDMAFACKOOL-GFCCVEGCSA-N
MW225.26 g/mol
LogP2.51
Rot. Bonds2

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

2-[(3R)-3-(1H-pyrrol-2-yl)-3H-1,2,4-triazol-5-yl]aniline (PubChem CID 129406027) has the molecular formula C12H11N5 and a molecular weight of 225.26 g/mol. Its IUPAC name is 2-[(3R)-3-(1H-pyrrol-2-yl)-3H-1,2,4-triazol-5-yl]aniline.

Molecular Properties

Compound Name2-[(3R)-3-(1H-pyrrol-2-yl)-3H-1,2,4-triazol-5-yl]aniline
PubChem CID129406027
Molecular FormulaC12H11N5
Molecular Weight225.26 g/mol
Exact Mass225.10
IUPAC Name2-[(3R)-3-(1H-pyrrol-2-yl)-3H-1,2,4-triazol-5-yl]aniline
SMILESNc1ccccc1C1=N[C@@H](c2ccc[nH]2)N=N1
InChIInChI=1S/C12H11N5/c13-9-5-2-1-4-8(9)11-15-12(17-16-11)10-6-3-7-14-10/h1-7,12,14H,13H2/t12-/m1/s1
InChIKeyNVXKDMAFACKOOL-GFCCVEGCSA-N
XLogP2.51
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(1H-pyrrol-2-yl)-3H-1,2,4-triazol-5-yl]aniline?
The IUPAC name of 2-[(3R)-3-(1H-pyrrol-2-yl)-3H-1,2,4-triazol-5-yl]aniline (CID 129406027) is 2-[(3R)-3-(1H-pyrrol-2-yl)-3H-1,2,4-triazol-5-yl]aniline.
What is the SMILES notation for 2-[(3R)-3-(1H-pyrrol-2-yl)-3H-1,2,4-triazol-5-yl]aniline?
The canonical SMILES for 2-[(3R)-3-(1H-pyrrol-2-yl)-3H-1,2,4-triazol-5-yl]aniline is Nc1ccccc1C1=N[C@@H](c2ccc[nH]2)N=N1.
What is the InChIKey of 2-[(3R)-3-(1H-pyrrol-2-yl)-3H-1,2,4-triazol-5-yl]aniline?
The InChIKey is NVXKDMAFACKOOL-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H11N5/c13-9-5-2-1-4-8(9)11-15-12(17-16-11)10-6-3-7-14-10/h1-7,12,14H,13H2/t12-/m1/s1.
What are the key properties of 2-[(3R)-3-(1H-pyrrol-2-yl)-3H-1,2,4-triazol-5-yl]aniline?
2-[(3R)-3-(1H-pyrrol-2-yl)-3H-1,2,4-triazol-5-yl]aniline has a molecular weight of 225.26 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(1H-pyrrol-2-yl)-3H-1,2,4-triazol-5-yl]aniline is sourced from PubChem (CID 129406027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).