5-Amino-1,2,4-thiadiazole

HCID 290274

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 7552-07-0
Standard SMILES: Nc1ncns1
InChIKey: VJHTZTZXOKVQRN-UHFFFAOYSA-N
Molecular formula: C2H3N3S
Average molar mass: 101.13 g/mol
Monoisotopic mass: 101.0047681

Names & identifiers

Preferred name: 5-Amino-1,2,4-thiadiazole
IUPAC: 1,2,4-thiadiazol-5-amine
English name: 5-Amino-1,2,4-thiadiazole
Molecular formula: C2H3N3S
Molecular weight: 101.13

Names & synonyms

5-Amino-1,2,4-thiadiazoleRefChem:531929672-155-81,2,4-Thiadiazol-5-amine7552-07-0MFCD011021711,2,4-Thiadiazole, 5-amino-2-amino-1,3,5-thiadiazole1,2,4-thiadiazol-5-ylamineNSC153379ER62WCE6KPNSC-153379

Show more names

5,10-DIHYDROINDOLO...1,2,4-Thiadiazol-5-amine(9CI)5-AMino-1,2,4-thiadiazole HCl[1,2,4]Thiadiazol-5-ylaMine.HCl1,2,4-Thiadiazol-5-amine (9CI, ACI)

1,2,4-thiadiazole-5-amine1,2,4-thiadiazole-5-ylamine[1,2,4]Thiadiazol-5-ylamine hydrochloride1,4-Thiadiazole, 5-amino-5-imino-1,2,4-thiadiazoleSCHEMBL161387CHEMBL295053SCHEMBL1649646

Database identifiers

CAS: 7552-07-0
PubChem CID: 290274
DTXSID: DTXSID90302767
ChEMBL: CHEMBL295053
UNII: ER62WCE6KP
EC Number: 672-155-8

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 80 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 48.1

Physicochemical properties

Melting point: 112 · 112-115°C
Boiling point: 238.9 · 238.9±23.0 °C(Predicted)
Density: 1.495 · 1.495±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: solid
pka: 3.97 · 3.97±0.50(Predicted)
color: Yellow
InChI: InChI=1S/C2H3N3S/c3-2-4-1-5-6-2/h1H,(H2,3,4,5)
InChIKey: VJHTZTZXOKVQRN-UHFFFAOYSA-N
SMILES: S1C(N)=NC=N1
CAS DataBase Reference: 7552 · 7552-07-0(CAS DataBase Reference)
FDA UNII: 62 WCE6KP · ER62WCE6KP
NIST Chemistry Reference: 5 · 5-Amino-1,2,4-thiadiazole(7552-07-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 260 · P260-P280-P312
Hazard Codes: Xi,Xn
Risk Statements: 20 · 20/22
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H332 (95%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.