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Chemical ID: 5592595

c1ccc(cc1)c2nnc(n2Cc3ccc4c(c3)OCO4)SCC(=O)Nc5cccnc5Cl

Chemical ID:

5592595

Name [?]:

2-[[4-(benzo[1,3]dioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridyl)-acetamide

SMILES [?]:

c1ccc(cc1)c2nnc(n2Cc3ccc4c(c3)OCO4)SCC(=O)Nc5cccnc5Cl

InChi [?]:

InChI=1/C23H18ClN5O3S/c24-21-17(7-4-10-25-21)26-20(30)13-33-23-28-27-22(16-5-2-1-3-6-16)29(23)12-15-8-9-18-19(11-15)32-14-31-18/h1-11H,12-14H2,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,2,6,29,3,5,28,14,15,30,18,12,23,20,13,4,27,16,17,24,32,7,10,33,31,26,8,9,11,25,21,19,22/E:(2,3)(5,6)/rA:33nCCCCCCCNNCNCCCCCCCOCOSCCONCCCCNCCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s10;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈ClN₅O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3551
Area:	687.493
Solvation:	-4.83221
Coulombic:	-56.5829

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	479.94
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.46
LogP (Chemaxon):	3.68

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