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Chemical ID: 5128553

CC(C(=O)Nc1ccccc1)Sc2nnc(n2c3ccccc3)COc4cccc5c4cccc5

Chemical ID:

5128553

Name [?]:

2-[[5-(1-naphthyloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-propanamide

SMILES [?]:

CC(C(=O)Nc1ccccc1)Sc2nnc(n2c3ccccc3)COc4cccc5c4cccc5

InChi [?]:

InChI=1/C28H24N4O2S/c1-20(27(33)29-22-13-4-2-5-14-22)35-28-31-30-26(32(28)23-15-6-3-7-16-23)19-34-25-18-10-12-21-11-8-9-17-24(21)25/h2-18,20H,19H2,1H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,9,21,8,10,20,22,34,33,28,35,29,7,11,19,23,32,27,24,2,30,6,18,31,26,16,3,13,5,15,14,17,4,25,12/E:(4,5)(6,7)(13,14)(15,16)/rA:35cCCCONCCCCCCSCNNCNCCCCCCCOCCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s2;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s16;s24;s25;s26;d27;s28;d29;d26s30;s31;d32;s33;s30d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₄N₄O₂S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	13.7932
Area:	729.943
Solvation:	-4.45537
Coulombic:	-44.1931

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	480.582
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.34
LogP (Chemaxon):	5.74

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value