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Chemical ID: 4838300

COc1ccc(cc1)c2nnc(n2c3ccc(cc3)Cl)SCC(=O)c4cccc(c4)OC

Chemical ID:

4838300

Name [?]:

2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)-ethanone

SMILES [?]:

COc1ccc(cc1)c2nnc(n2c3ccc(cc3)Cl)SCC(=O)c4cccc(c4)OC

InChi [?]:

InChI=1/C24H20ClN3O3S/c1-30-20-12-6-16(7-13-20)23-26-27-24(28(23)19-10-8-18(25)9-11-19)32-15-22(29)17-4-3-5-21(14-17)31-2/h3-14H,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,27,26,28,5,7,16,18,15,19,4,8,30,22,6,25,17,14,3,29,23,9,12,20,10,11,13,24,2,31,21/E:(6,7)(8,9)(10,11)(12,13)/rA:32nCOCCCCCCCNNCNCCCCCCClSCCOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀ClN₃O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8763
Area:	698.713
Solvation:	-5.59151
Coulombic:	-36.4296

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	465.953
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	7.13
LogP (Chemaxon):	4.7

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

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

Chemical Mix	Source	External ID	Descriptor	Value