3-(triazol-1-yl)aniline

C8H8N4 — CID 59199898

IUPAC3-(triazol-1-yl)aniline
SMILESNc1cccc(-n2ccnn2)c1
InChIInChI=1S/C8H8N4/c9-7-2-1-3-8(6-7)12-5-4-10-11-12/h1-6H,9H2
InChIKeyJEGAFPBDMIPBAI-UHFFFAOYSA-N
MW160.18 g/mol
LogP0.85
Rot. Bonds1

About 3-(triazol-1-yl)aniline

3-(triazol-1-yl)aniline (PubChem CID 59199898) has the molecular formula C8H8N4 and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-(triazol-1-yl)aniline.

Molecular Properties

Compound Name3-(triazol-1-yl)aniline
PubChem CID59199898
Molecular FormulaC8H8N4
Molecular Weight160.18 g/mol
Exact Mass160.07
IUPAC Name3-(triazol-1-yl)aniline
SMILESNc1cccc(-n2ccnn2)c1
InChIInChI=1S/C8H8N4/c9-7-2-1-3-8(6-7)12-5-4-10-11-12/h1-6H,9H2
InChIKeyJEGAFPBDMIPBAI-UHFFFAOYSA-N
XLogP0.85
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(difluoromethyl)phenyl]triazole
CID 150498376
2-methyl-4-(triazol-1-yl)aniline
CID 82512131
2-ethyl-5-(triazol-1-yl)aniline
CID 174620825
3-(triazol-1-yl)-5-(trifluoromethyl)aniline
CID 59199733
2,6-dimethyl-4-(triazol-1-yl)pyridine
CID 89493479
6-(triazol-1-yl)pyridin-2-amine
CID 84651201
3-[3-(triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117393464
3,5-bis(triazol-1-yl)pyridine
CID 164853015
1-[[3-(triazol-1-yl)phenyl]methyl]piperazine
CID 117360477
3-[3-(triazol-1-yl)phenoxy]propanoic acid
CID 82513165
3-(5-methylpyrazol-1-yl)aniline
CID 43154912
2-[3-(triazol-1-yl)phenoxy]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 167774625

Frequently Asked Questions

What is the IUPAC name of 3-(triazol-1-yl)aniline?
The IUPAC name of 3-(triazol-1-yl)aniline (CID 59199898) is 3-(triazol-1-yl)aniline.
What is the SMILES notation for 3-(triazol-1-yl)aniline?
The canonical SMILES for 3-(triazol-1-yl)aniline is Nc1cccc(-n2ccnn2)c1.
What is the InChIKey of 3-(triazol-1-yl)aniline?
The InChIKey is JEGAFPBDMIPBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4/c9-7-2-1-3-8(6-7)12-5-4-10-11-12/h1-6H,9H2.
What are the key properties of 3-(triazol-1-yl)aniline?
3-(triazol-1-yl)aniline has a molecular weight of 160.18 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(triazol-1-yl)aniline is sourced from PubChem (CID 59199898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).