2-methanimidoyl-6-(2H-triazol-4-yl)aniline

C9H9N5 — CID 138631277

IUPAC2-methanimidoyl-6-(2H-triazol-4-yl)aniline
SMILES[H]/N=C/c1cccc(-c2cn[nH]n2)c1N
InChIInChI=1S/C9H9N5/c10-4-6-2-1-3-7(9(6)11)8-5-12-14-13-8/h1-5,10H,11H2,(H,12,13,14)/b10-4+
InChIKeyIPFAYPKLFIHFFU-ONNFQVAWSA-N
MW187.21 g/mol
LogP1.05
Rot. Bonds2

About 2-methanimidoyl-6-(2H-triazol-4-yl)aniline

2-methanimidoyl-6-(2H-triazol-4-yl)aniline (PubChem CID 138631277) has the molecular formula C9H9N5 and a molecular weight of 187.21 g/mol. Its IUPAC name is 2-methanimidoyl-6-(2H-triazol-4-yl)aniline.

Molecular Properties

Compound Name2-methanimidoyl-6-(2H-triazol-4-yl)aniline
PubChem CID138631277
Molecular FormulaC9H9N5
Molecular Weight187.21 g/mol
Exact Mass187.09
IUPAC Name2-methanimidoyl-6-(2H-triazol-4-yl)aniline
SMILES[H]/N=C/c1cccc(-c2cn[nH]n2)c1N
InChIInChI=1S/C9H9N5/c10-4-6-2-1-3-7(9(6)11)8-5-12-14-13-8/h1-5,10H,11H2,(H,12,13,14)/b10-4+
InChIKeyIPFAYPKLFIHFFU-ONNFQVAWSA-N
XLogP1.05
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-6-(2H-triazol-4-yl)aniline?
The IUPAC name of 2-methanimidoyl-6-(2H-triazol-4-yl)aniline (CID 138631277) is 2-methanimidoyl-6-(2H-triazol-4-yl)aniline.
What is the SMILES notation for 2-methanimidoyl-6-(2H-triazol-4-yl)aniline?
The canonical SMILES for 2-methanimidoyl-6-(2H-triazol-4-yl)aniline is [H]/N=C/c1cccc(-c2cn[nH]n2)c1N.
What is the InChIKey of 2-methanimidoyl-6-(2H-triazol-4-yl)aniline?
The InChIKey is IPFAYPKLFIHFFU-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H9N5/c10-4-6-2-1-3-7(9(6)11)8-5-12-14-13-8/h1-5,10H,11H2,(H,12,13,14)/b10-4+.
What are the key properties of 2-methanimidoyl-6-(2H-triazol-4-yl)aniline?
2-methanimidoyl-6-(2H-triazol-4-yl)aniline has a molecular weight of 187.21 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-6-(2H-triazol-4-yl)aniline is sourced from PubChem (CID 138631277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).