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Chemical ID: 3874200

Cc1ccc(cc1)OCc2nnc(n2C)SCC(=O)N3CCN(CC3)c4ccc(cc4)OC

Chemical ID:

3874200

Name [?]:

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

SMILES [?]:

Cc1ccc(cc1)OCc2nnc(n2C)SCC(=O)N3CCN(CC3)c4ccc(cc4)OC

InChi [?]:

InChI=1/C24H29N5O3S/c1-18-4-8-21(9-5-18)32-16-22-25-26-24(27(22)2)33-17-23(30)29-14-12-28(13-15-29)19-6-10-20(31-3)11-7-19/h4-11H,12-17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,15,33,3,7,27,31,4,6,28,30,22,24,21,25,9,17,2,26,29,5,10,18,13,11,12,14,23,20,19,32,8,16/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:33nCCCCCCCOCCNNCNCSCCONCCNCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;s22;s23;s20s24;s23;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₅O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8653
Area:	731.18
Solvation:	-6.41415
Coulombic:	-48.9302

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	467.585
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.95
LogP (Chemaxon):	3.05

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