α-Butyl-α-(2,4-dichlorophenyl)-4H-1,2,4-triazole-4-ethanol - CAS 928715-66-6
Catalog: |
BB071573 |
Product Name: |
α-Butyl-α-(2,4-dichlorophenyl)-4H-1,2,4-triazole-4-ethanol |
CAS: |
928715-66-6 |
Synonyms: |
2-(2,4-Dichlorophenyl)-1-(4H-1,2,4-triazol-4-yl)hexan-2-ol |
IUPAC Name: | 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-4-yl)hexan-2-ol |
Molecular Weight: | 314.21 |
Molecular Formula: | C14H17Cl2N3O |
Canonical SMILES: | CCCCC(CN1C=NN=C1)(C2=C(C=C(C=C2)Cl)Cl)O |
InChI: | InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-9-17-18-10-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 |
InChI Key: | TVLXRXJTIDQREG-UHFFFAOYSA-N |
Complexity: | 302 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 313.0748676 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 313.0748676 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 50.9Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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