KPLH1130

CAT: 0127-BUP09589-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09589-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

906669-07-6

Purity

=98%

Smiles

Cc1ccc(cc1)-n1c(n[nH]c1=O)-c1ccc(O)cc1O

Chemical Information

3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one

CAS Number	906669-07-6
PubChem CID	135487465
IUPAC Name	3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
Molecular Formula	C15H13N3O3
Molecular Weight	283.28
XLogP	2.2
Topological Polar Surface Area	85.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	21
Formal Charge	0
Complexity	432

SMILES

CC1=CC=C(C=C1)N2C(=NNC2=O)C3=C(C=C(C=C3)O)O

InChI

InChI=1S/C15H13N3O3/c1-9-2-4-10(5-3-9)18-14(16-17-15(18)21)12-7-6-11(19)8-13(12)20/h2-8,19-20H,1H3,(H,17,21)

InChIKey

UUTBMTOBGXJTLN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 906669-07-6

CID: 135487465

Formula: C15H13N3O3

MW: 283.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	283.28
XLogP3	2.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	283.09569129
Monoisotopic Mass	283.09569129
Topological Polar Surface Area	85.2 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	432
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes