4H-1,2,4-Triazol-4-ylamin

4-Amino-1,2,4-triazole

HCID 11432CAS 584-13-4

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Grundinformationen

Standard-SMILES: Nn1cnnc1
InChIKey: FMCUPJKTGNBGEC-UHFFFAOYSA-N
Summenformel: C2H4N4
Durchschnittliche Molmasse: 84,08 g/mol
Monoisotopische Masse: 84,04359613

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 4-Amino-1,2,4-triazole
IUPAC: 1,2,4-triazol-4-amine
Lokaler Name: 4H-1,2,4-Triazol-4-ylamin
Englischer Name: 4-Amino-4H-1,2,4-triazole
Summenformel: C2H4N4
Molmasse: 84.08

Namen und Synonyme

584-13-44-Amino-1,2,4-triazole4H-1,2,4-TRIAZOLE, 4-AMINO-DTXSID9033058NSC-3263NSC-7242O57Y04816HDTXCID7013058RefChem:517385209-533-54H-1,2,4-Triazol-4-amine4-Amino-4H-1,2,4-triazole

Weitere Namen anzeigen

1-(4-BROMOPHENYL)ETHAN-1-ONE4-AMino-14-AMINO-1,2,4-TRIAZOLE FOR SYNTHESISATC (VAN)AKOS 90587Weedazol (TM)AURORA KA-38574AminoTriazole-

1,2,4-triazol-4-amine1-Amino-1,3,4-triazoleNSC 7242MFCD000030991-Amino-1H-1,3,4-triazole4H-1,2,4-Triazol-4-ylamine4-Amino-1,2,4(4H)-triazoleEINECS 209-533-5

Datenbank-Bezeichner

CAS: 584-13-4
PubChem CID: 11432
DTXSID: DTXSID9033058
ChEMBL: CHEMBL1868166
UNII: O57Y04816H
EC Number: 209-533-5
Nikkaji: J36.631E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,8
Polarare Oberfläche (TPSA): 56,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 6
Formalladung: 0
Komplexität: 38,8

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 84 · 84-86 °C(lit.)
Siedepunkt: 255 °C · 255 °C(lit.)
Dichte: 1.59 · 1.59±0.1 g/cm3(Predicted)
Brechungsindex: 1.739 · 1.7390 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: 0.1 g/mL, · methanol: 0.1 g/mL, clear
Aggregatzustand: Crystalline Powder
pka: 3.2 · 3.20±0.10(Predicted)
Farbe: White to off-white or beige
PH: 7 · <7 (H2O, 20℃)
Wasserlöslichkeit: 810 g/L · 810 g/L (20 ºC)
BRN: 107563 · 107563
InChI: 1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2
InChIKey: FMCUPJKTGNBGEC-UHFFFAOYSA-N
SMILES: Nn1cnnc1
CAS Datenbank: 584 · 584-13-4(CAS DataBase Reference)
EPA chemische Informationen: 4 · 4-Amino-1,2,4-triazole (584-13-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2% (2 of 100) of reports.

Warning

H302 (38%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 100 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 16-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32463

Hazard Classes and CategoriesAcute Tox. 4 (38%)

Sicherheitsdaten

F: 8
wgk: 3
hs_code: 2933 99 80
RTECS-Nr.: XZ3850200
risk_code: 36/37/38-42/43
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden1,2,4-Triazol-4-amine is an intermediate used to prepare potent, selective, and orally active cyclooxygenase-2 inhibitors. It is also used to synthesize hydroxyphenacyl azoles and related azolium derivatives as antifungal agents.