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Chemical ID: 5893557

Cc1ccccc1CSc2nnc(n2c3cc(ccc3Cl)Cl)CNC(=O)CCc4ccccc4

Chemical ID:

5893557

Name [?]:

N-[[4-(2,5-dichlorophenyl)-5-(o-tolylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-phenyl-propanamide

SMILES [?]:

Cc1ccccc1CSc2nnc(n2c3cc(ccc3Cl)Cl)CNC(=O)CCc4ccccc4

InChi [?]:

InChI=1/C26H24Cl2N4OS/c1-18-7-5-6-10-20(18)17-34-26-31-30-24(32(26)23-15-21(27)12-13-22(23)28)16-29-25(33)14-11-19-8-3-2-4-9-19/h2-10,12-13,15H,11,14,16-17H2,1H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,32,31,33,4,5,3,30,34,6,28,18,19,27,16,23,8,2,29,7,17,20,15,13,25,10,22,21,24,12,11,14,26,9/E:(3,4)(8,9)/rA:34nCCCCCCCCSCNNCNCCCCCCClClCNCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s17;s13;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄Cl₂N₄OS
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	16.2875
Area:	772.768
Solvation:	-3.03174
Coulombic:	-36.7802

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	511.467
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.9
LogP (Chemaxon):	6.27

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