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Chemical ID: 5893498

Cc1ccc(cc1)n2c(nnc2SCc3cccc(c3)OC)CNC(=O)COc4ccc(cc4)Cl

Chemical ID:

5893498

Name [?]:

2-(4-chlorophenoxy)-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(p-tolyl)-1,2,4-triazol-3-yl]methyl]acetamide

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCc3cccc(c3)OC)CNC(=O)COc4ccc(cc4)Cl

InChi [?]:

InChI=1/C26H25ClN4O3S/c1-18-6-10-21(11-7-18)31-24(15-28-25(32)16-34-22-12-8-20(27)9-13-22)29-30-26(31)35-17-19-4-3-5-23(14-19)33-2/h3-14H,15-17H2,1-2H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,22,17,16,18,3,7,31,33,4,6,30,34,20,23,27,14,2,15,32,5,29,19,9,25,12,35,24,10,11,8,26,21,28,13/E:(6,7)(8,9)(10,11)(12,13)/rA:35nCCCCCCCNCNNCSCCCCCCCOCCNCOCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s9;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅ClN₄O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4831
Area:	787.928
Solvation:	-6.21508
Coulombic:	-49.7922

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	509.021
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.9
LogP (Chemaxon):	4.76

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