Basic information
- CAS
116928-93-9- Standard SMILES
CC(O)CCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1- InChIKey
HIUOATAFAFIXAL-UHFFFAOYSA-N- Molecular formula
- C15H17ClN4O
- Average molar mass
- 304.77 g/mol
- Monoisotopic mass
- 304.1090889
Names & identifiers
- Preferred name
- Myclobutanil hydroxide
- IUPAC
- 2-(4-chlorophenyl)-5-hydroxy-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
- English name
- Myclobutanil hydroxide
- Molecular formula
- C15H17ClN4O
- Molecular weight
- 304.78
Names & synonyms
Myclobutanil hydroxide116928-93-9Myclobutanil-3-hydroxybutyl6WPK17I4HM2-(4-chlorophenyl)-5-hydroxy-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile1H-1,2,4-Triazole-1-propanenitrile, .alpha.-(4-chlorophenyl)-.alpha.-(3-hydroxybutyl)-UNII-6WPK17I4HMorb1738139DTXSID209222101H-1,2,4-Triazole-1-propanenitrile, alpha-(4-chlorophenyl)-alpha-(3-hydroxybutyl)-2-(4-Chlorophenyl)-5-hydroxy-2-[(1H-1,2,4-triazol-1-yl)methyl]hexanenitrileNS00121930
Show more names
(R)-TropicamideMYCLOBUTANIL HYDROXIDE STANDARD1H-1,2,4-Triazole-1-propanenitrile, α-(4-chlorophenyl)-α-(3-hydroxybutyl)-
Q272656282-(4-chlorophenyl)-5-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrileALPHA-(4-CHLOROPHENYL)-ALPHA-(3-HYDROXYBUTYL)-1H-1,2,4-TRIAZOLE-1-PROPANENITRILE1H-1,2,4-Triazole-1-propanenitrile, a-(4-chlorophenyl)-a-(3-hydroxybutyl)-; a-(4-Chlorophenyl)-a-(3-hydroxybutyl)-1H-1,2,4-triazole-1-propanenitrile
Database identifiers
- CAS
116928-93-9- PubChem CID
- 189447
- DTXSID
DTXSID20922210- UNII
- 6WPK17I4HM
- Nikkaji
- J2.643.616H
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 74.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 377
Physicochemical properties
- Boiling point
- 535.3 · 535.3±60.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 14.87 · 14.87±0.20(Predicted)
- FDA UNII
- 6 WPK17I4HM · 6WPK17I4HM
- EPA Substance Registry System
- 1 H-1,2,4-Triazole-1-propanenitrile, · 1H-1,2,4-Triazole-1-propanenitrile, .alpha.-(4-chlorophenyl)-.alpha.-(3-hydroxybutyl)- (116928-93-9)
Chemistry & industry
Applications
UsesMyclobutanil Hydroxide is an impurity of Myclobutanil M831400). Myclobutanil is a fungicide used on a wide range of food crops. Myclobutanil inhibits the biosynthesis of ergosterol, a critical componet of fungal cell membranes.
Suppliers6 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
河北药成医药科技有限责任公司19903117510 19903117580 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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