Clotrimazole-d5

CAT: 0926-KXB07641-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-KXB07641-01Size:1 mg

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CAS Number

1185076-41-8

MDL Number

MFCD06658876

Smiles

C1=CC=C (C=C1) C (C2=CC=CC=C2) (C3=CC=CC=C3Cl) N4C=CN=C4

Molecular Formula

C22H17ClN2

Molecular Weight

349.9 g/mol

Controlled

Chemical Information

Clotrimazole-d5

CAS Number	1185076-41-8
PubChem CID	45038700
IUPAC Name	1-[(2-chlorophenyl)-(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]imidazole
Molecular Formula	C22H17ClN2
Molecular Weight	349.9
XLogP	5
Topological Polar Surface Area	17.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	396

SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4)[2H])[2H]

InChI

InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H/i1D,3D,4D,9D,10D

InChIKey

VNFPBHJOKIVQEB-MBRJKSRSSA-N

Chemical Structure

2D Structure

CAS: 1185076-41-8

CID: 45038700

Formula: C22H17ClN2

MW: 349.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	349.9
XLogP3	5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	349.1394100
Monoisotopic Mass	349.1394100
Topological Polar Surface Area	17.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	396
Isotope Atom Count	5
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
AR-C03338-01	Clotrimazole-d5
A8401-5.1	Clotrimazole