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

C8H8N4 — CID 6484188

IUPAC3-(1H-1,2,4-triazol-5-yl)aniline
SMILESNc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C8H8N4/c9-7-3-1-2-6(4-7)8-10-5-11-12-8/h1-5H,9H2,(H,10,11,12)
InChIKeyVSXMKTLGTASQST-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.05
Rot. Bonds1

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

3-(1H-1,2,4-triazol-5-yl)aniline (PubChem CID 6484188) has the molecular formula C8H8N4 and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)aniline
PubChem CID6484188
Molecular FormulaC8H8N4
Molecular Weight160.18 g/mol
Exact Mass160.07
IUPAC Name3-(1H-1,2,4-triazol-5-yl)aniline
SMILESNc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C8H8N4/c9-7-3-1-2-6(4-7)8-10-5-11-12-8/h1-5H,9H2,(H,10,11,12)
InChIKeyVSXMKTLGTASQST-UHFFFAOYSA-N
XLogP1.05
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)aniline?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)aniline (CID 6484188) is 3-(1H-1,2,4-triazol-5-yl)aniline.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)aniline?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)aniline is Nc1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)aniline?
The InChIKey is VSXMKTLGTASQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4/c9-7-3-1-2-6(4-7)8-10-5-11-12-8/h1-5H,9H2,(H,10,11,12).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)aniline?
3-(1H-1,2,4-triazol-5-yl)aniline has a molecular weight of 160.18 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 6484188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).