5-((S)-Hydroxy) Metconazole

CAT: 0572-TRC-H109485-5MGSize: 5 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-H109485-5MGSize:5 mg

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CAS Number

153322-43-1

Synonyms

rel-(1S, 5R)-5-[(S)-(4-chlorophenyl)(hydroxy)methyl]-2,2-dimethyl-1-[(1H-1,2,4-triazole-1-yl)methyl]cyclopentane-1-ol

Hazard Statement

No Data Available

Smiles

O[C@@]1([C@](CCC1(C)C)([H])[C@@H](C2=CC=C(C=C2)Cl)O)CN3C=NC=N3

Molecular Formula

C17H22ClN3O2

Molecular Weight

335.83

Chemical Information

5-((S)-Hydroxy) Metconazole

CAS Number	153322-43-1
PubChem CID	135921000
IUPAC Name	trans-(1R,5S)-5-[(S)-(4-chlorophenyl)-hydroxymethyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
Molecular Formula	C17H22ClN3O2
Molecular Weight	335.8
XLogP	3.1
Topological Polar Surface Area	71.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	23
Formal Charge	0
Complexity	415

SMILES

CC1(CC[C@H]([C@@]1(CN2C=NC=N2)O)[C@@H](C3=CC=C(C=C3)Cl)O)C

InChI

InChI=1S/C17H22ClN3O2/c1-16(2)8-7-14(15(22)12-3-5-13(18)6-4-12)17(16,23)9-21-11-19-10-20-21/h3-6,10-11,14-15,22-23H,7-9H2,1-2H3/t14-,15+,17+/m0/s1

InChIKey

TTYGDFBOWYYCGH-ZMSDIMECSA-N

Chemical Structure

2D Structure

CAS: 153322-43-1

CID: 135921000

Formula: C17H22ClN3O2

MW: 335.8

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	335.8
XLogP3	3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	335.1400546
Monoisotopic Mass	335.1400546
Topological Polar Surface Area	71.2 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	415
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes