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Chemical ID: 5301304

CCOc1ccc(cc1)n2c(nnc2SCc3ccc(c(c3)Cl)Cl)c4ccc(cc4)OC

Chemical ID:

5301304

Name [?]:

3-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazole

SMILES [?]:

CCOc1ccc(cc1)n2c(nnc2SCc3ccc(c(c3)Cl)Cl)c4ccc(cc4)OC

InChi [?]:

InChI=1/C24H21Cl2N3O2S/c1-3-31-20-11-7-18(8-12-20)29-23(17-5-9-19(30-2)10-6-17)27-28-24(29)32-15-16-4-13-21(25)22(26)14-16/h4-14H,3,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,2,18,26,30,6,8,27,29,5,9,19,22,16,17,25,7,28,4,20,21,11,14,24,23,12,13,10,31,3,15/E:(5,6)(7,8)(9,10)(11,12)/rA:32nCCOCCCCCCNCNNCSCCCCCCCClClCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s14;s15;s16;s17;d18;s19;d20;d17s21;s21;s20;s11;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁Cl₂N₃O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7597
Area:	720.36
Solvation:	-4.24934
Coulombic:	-30.4314

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	486.414
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	8.57
LogP (Chemaxon):	6.49

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