ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5894826

Cc1ccc(cc1)n2c(nnc2SCc3ccccc3C)CNC(=O)Nc4ccc(cc4Cl)Cl

Chemical ID:

5894826

Name [?]:

3-(2,4-dichlorophenyl)-1-[[5-(o-tolylmethylsulfanyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]methyl]urea

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCc3ccccc3C)CNC(=O)Nc4ccc(cc4Cl)Cl

InChi [?]:

InChI=1/C25H23Cl2N5OS/c1-16-7-10-20(11-8-16)32-23(14-28-24(33)29-22-12-9-19(26)13-21(22)27)30-31-25(32)34-15-18-6-4-3-5-17(18)2/h3-13H,14-15H2,1-2H3,(H2,28,29,33)

InChi Info:

AuxInfo=1/1/N:1,21,18,17,19,16,3,7,29,4,6,28,31,22,14,2,20,15,30,5,32,27,9,24,12,34,33,23,26,10,11,8,25,13/E:(7,8)(10,11)/rA:34nCCCCCCCNCNNCSCCCCCCCCCNCONCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s9;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃Cl₂N₅OS
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	16.6893
Area:	771.165
Solvation:	-2.58986
Coulombic:	-50.2887

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	512.455
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	7.85
LogP (Chemaxon):	5.98

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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