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

C12H10N4O — CID 10082407

IUPAC2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1ccccc1-c1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C12H10N4O/c13-9-5-2-1-4-8(9)11-14-12(16-15-11)10-6-3-7-17-10/h1-7H,13H2,(H,14,15,16)
InChIKeyKGGBVMKYESRXGL-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.31
Rot. Bonds2

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

2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 10082407) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID10082407
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1ccccc1-c1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C12H10N4O/c13-9-5-2-1-4-8(9)11-14-12(16-15-11)10-6-3-7-17-10/h1-7H,13H2,(H,14,15,16)
InChIKeyKGGBVMKYESRXGL-UHFFFAOYSA-N
XLogP2.31
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-Furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenyl-acetamide
CID 1083047
(5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-phenyl-methanone
CID 828588
Neuraminidase-IN-6
CID 71006404
2-((4-amino-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-ethylphenyl)acetamide
CID 662544
2-(4-amino-5-(2-furyl)(1,2,4-triazol-3-ylthio))-N-(6-ethyl-2-methylphenyl)acet amide
CID 663155
5-Benzylsulfanyl-3-furan-2-yl-1H-[1,2,4]triazole
CID 735682
2-(5-Furan-2-yl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 865609
C15H14FN5O2S
CID 932498
3-(2-furyl)-5-[(3-phenyl-2-propen-1-yl)thio]-4H-1,2,4-triazol-4-amine
CID 2043591
N-(2,4-Dimethylphenyl)-2-{[5-(furan-2-YL)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 3153461
2-((4-amino-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(o-tolyl)acetamide
CID 7273408
1-(5-(Furan-2-yl)-4H-1,2,4-triazol-3-yl)-7-phenylheptan-1-one
CID 24948913

Frequently Asked Questions

What is the IUPAC name of 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline (CID 10082407) is 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline is Nc1ccccc1-c1n[nH]c(-c2ccco2)n1.
What is the InChIKey of 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is KGGBVMKYESRXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c13-9-5-2-1-4-8(9)11-14-12(16-15-11)10-6-3-7-17-10/h1-7H,13H2,(H,14,15,16).
What are the key properties of 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline?
2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 226.24 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 10082407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).