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Chemical ID: 6444354

COc1ccccc1OCc2nnc(n2c3ccccc3)SCC(=O)Nc4ccccc4

Chemical ID:

6444354

Name [?]:

2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-acetamide

SMILES [?]:

COc1ccccc1OCc2nnc(n2c3ccccc3)SCC(=O)Nc4ccccc4

InChi [?]:

InChI=1/C24H22N4O3S/c1-30-20-14-8-9-15-21(20)31-16-22-26-27-24(28(22)19-12-6-3-7-13-19)32-17-23(29)25-18-10-4-2-5-11-18/h2-15H,16-17H2,1H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,30,19,29,31,18,20,5,6,28,32,17,21,4,7,10,23,27,16,3,8,11,24,14,26,12,13,15,25,2,9,22/E:(4,5)(6,7)(10,11)(12,13)/rA:32nCOCCCCCCOCCNNCNCCCCCCSCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6709
Area:	695.314
Solvation:	-6.71192
Coulombic:	-48.3856

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	446.523
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.43
LogP (Chemaxon):	3.95

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

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

Chemical Mix	Source	External ID	Descriptor	Value