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(S) -Tebuconazole

CAT: 1596-AR-T04106-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T04106-02Size:25 Units
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CAS Number
119364-85-1
Synonyms
(S) -3- ((1H-1,2,4-triazol-1-yl) methyl) -1- (4-chlorophenyl) -4,4-dimethylpentan-3-ol
Molecular Formula
C16H22ClN3O
Molecular Weight
307.82
API Name
Tebuconazole

Chemical Information

(S)-tebuconazole

(S)-tebuconazole is the (S)-enantiomer of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol. It is an enantiomer of a (R)-tebuconazole.

CAS Number119364-85-1
PubChem CID12763626
IUPAC Name(3S)-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
Molecular FormulaC16H22ClN3O
Molecular Weight307.82
XLogP3.7
Topological Polar Surface Area50.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count21
Formal Charge0
Complexity326
SMILES
CC(C)(C)[C@@](CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
InChI
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m1/s1
InChIKey
PXMNMQRDXWABCY-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of (S)-tebuconazole
CAS: 119364-85-1
CID: 12763626
Formula: C16H22ClN3O
MW: 307.82
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight307.82
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass307.1451400
Monoisotopic Mass307.1451400
Topological Polar Surface Area50.9 Ų
Heavy Atom Count21
Formal Charge0
Complexity326
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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