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Chemical ID: 5304038

c1ccc(cc1)c2nnc(n2c3ccccc3)SCC(=O)c4ccc(c(c4)O)O

Chemical ID:

5304038

Name [?]:

1-(3,4-dihydroxyphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

SMILES [?]:

c1ccc(cc1)c2nnc(n2c3ccccc3)SCC(=O)c4ccc(c(c4)O)O

InChi [?]:

InChI=1/C22H17N3O3S/c26-18-12-11-16(13-19(18)27)20(28)14-29-22-24-23-21(15-7-3-1-4-8-15)25(22)17-9-5-2-6-10-17/h1-13,26-27H,14H2

InChi Info:

AuxInfo=1/0/N:1,15,2,6,14,16,3,5,13,17,23,24,27,19,4,22,12,25,26,20,7,10,8,9,11,29,28,21,18/E:(3,4)(5,6)(7,8)(9,10)/rA:29nCCCCCCCNNCNCCCCCCSCCOCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;s12;d13;s14;d15;d12s16;s10;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇N₃O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4834
Area:	618.047
Solvation:	-4.96777
Coulombic:	-54.4139

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	403.455
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	6.3
LogP (Chemaxon):	4.12

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