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Chemical ID: 6182975

c1ccc(cc1)C(=O)CSc2nnc(n2c3cccc(c3)Cl)CNC(=O)c4ccccc4

Chemical ID:

6182975

Name [?]:

N-[[4-(3-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

SMILES [?]:

c1ccc(cc1)C(=O)CSc2nnc(n2c3cccc(c3)Cl)CNC(=O)c4ccccc4

InChi [?]:

InChI=1/C24H19ClN4O2S/c25-19-12-7-13-20(14-19)29-22(15-26-23(31)18-10-5-2-6-11-18)27-28-24(29)32-16-21(30)17-8-3-1-4-9-17/h1-14H,15-16H2,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,30,2,6,29,31,18,3,5,28,32,19,17,21,23,9,4,27,20,16,7,14,25,11,22,24,13,12,15,8,26,10/E:(3,4)(5,6)(8,9)(10,11)/rA:32nCCCCCCCOCSCNNCNCCCCCCClCNCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s20;s14;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉ClN₄O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1703
Area:	719.292
Solvation:	-3.81203
Coulombic:	-45.0878

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	462.952
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.48
LogP (Chemaxon):	3.85

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