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Chemical ID: 6185486

Cc1ccc(cc1)NC(=O)CSc2nnc(n2c3ccccc3)CNC(=O)c4ccc(cc4)OC

Chemical ID:

6185486

Name [?]:

4-methoxy-N-[[4-phenyl-5-(p-tolylcarbamoylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)CSc2nnc(n2c3ccccc3)CNC(=O)c4ccc(cc4)OC

InChi [?]:

InChI=1/C26H25N5O3S/c1-18-8-12-20(13-9-18)28-24(32)17-35-26-30-29-23(31(26)21-6-4-3-5-7-21)16-27-25(33)19-10-14-22(34-2)15-11-19/h3-15H,16-17H2,1-2H3,(H,27,33)(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,35,21,20,22,19,23,3,7,29,33,4,6,30,32,24,11,2,28,5,18,31,16,9,26,13,25,8,15,14,17,10,27,34,12/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:35nCCCCCCCNCOCSCNNCNCCCCCCCNCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s16;s24;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₅O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.567
Area:	758.986
Solvation:	-5.40763
Coulombic:	-62.2751

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	487.575
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.62
LogP (Chemaxon):	3.56

Name Annotations

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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