ML-211

CAT: 0127-BUP03921-05Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03921-05Size:50 mg

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CAS Number

2205032-89-7

Purity

=95%

Smiles

C(O)(C1=NN(C(=O)N2CCC(C(C)(C)C)CC2)N=C1)(C3=CC=CC=C3)C4=CC=CC=C4

Chemical Information

(4-Tert-butylpiperidin-1-yl)-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone

CAS Number	2205032-89-7
PubChem CID	56593118
IUPAC Name	(4-tert-butylpiperidin-1-yl)-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone
Molecular Formula	C25H30N4O2
Molecular Weight	418.5
XLogP	4.9
Topological Polar Surface Area	71.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	31
Formal Charge	0
Complexity	581

SMILES

CC(C)(C)C1CCN(CC1)C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

InChI

InChI=1S/C25H30N4O2/c1-24(2,3)19-14-16-28(17-15-19)23(30)29-26-18-22(27-29)25(31,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,31H,14-17H2,1-3H3

InChIKey

LPTMHNPBMQCQPG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2205032-89-7

CID: 56593118

Formula: C25H30N4O2

MW: 418.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	418.5
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	418.23687621
Monoisotopic Mass	418.23687621
Topological Polar Surface Area	71.3 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	581
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