Basic information
- CAS
16691-46-6- Standard SMILES
Nc1nc(Nc2ccc(Cl)cc2)n[nH]1- InChIKey
UPTMGVAONDEFRT-UHFFFAOYSA-N- Molecular formula
- C8H8ClN5
- Average molar mass
- 209.63 g/mol
- Monoisotopic mass
- 209.046823
Names & identifiers
- Preferred name
- N~3~-(4-Chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
- IUPAC
- 3-N-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
- English name
- N3-(4-chlorophenyl)-2H-1,2,4-triazole-3,5-diamine
- Molecular formula
- C8H8ClN5
- Molecular weight
- 209.64
Names & synonyms
16691-46-6N~3~-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamineDTXSID30352165RefChem:366197DTXCID10303231N3-(4-Chlorophenyl)-1H-1,2,4-triazole-3,5-diamine3-N-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamineSMR000162650N5-(4-chlorophenyl)-1H-1,2,4-triazole-3,5-diamineMLS000543659MFCD001040015-Amino-3-[(4-chlorophenyl)amino]-1H-1,2,4-triazole
Show more names
N3-(4-chlorophenyl)-2H-1,2,4-triazole-3,5-diamine1H-1,2,4-Triazole-3,5-diamine, N5-(4-chlorophenyl)-
N~3~-(4-chlorophenyl)-3H-1,2,4-triazole-3,5-diamine(3-amino(1H-1,2,4-triazol-5-yl))(4-chlorophenyl)amineMaybridge3_000614cid_720561CHEMBL1581595SCHEMBL14869343SCHEMBL31272020BDBM59891
Database identifiers
- CAS
16691-46-6- PubChem CID
- 720561
- DTXSID
DTXSID30352165- ChEMBL
CHEMBL1581595- Nikkaji
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 79.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Melting point
- 246 · 246-248 °C
- Boiling point
- 451.7 · 451.7±47.0 °C(Predicted)
- Density
- 1.558 · 1.558±0.06 g/cm3(Predicted)
- pka
- 11.41 · 11.41±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 260 · P260-P280
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302+H312+H332
- Precautionary statements
- P260-P280
Chemistry & industry
Suppliers5 total
德拜科技有限公司00852-2521 1836
COMBI-BLOCKS[email protected]
圣克鲁斯生物技术（上海）有限公司021-60936350 · [email protected]
爱必信（上海）生物科技有限公司021-38015121-8802 · [email protected]
MATRIX[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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