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Chemical ID: 5893380

Cc1ccc(cc1n2c(nnc2SCc3cccc(c3)OC)CNC(=O)c4ccco4)Cl

Chemical ID:

5893380

Name [?]:

N-[[4-(5-chloro-2-methyl-phenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

SMILES [?]:

Cc1ccc(cc1n2c(nnc2SCc3cccc(c3)OC)CNC(=O)c4ccco4)Cl

InChi [?]:

InChI=1/C23H21ClN4O3S/c1-15-8-9-17(24)12-19(15)28-21(13-25-22(29)20-7-4-10-31-20)26-27-23(28)32-14-16-5-3-6-18(11-16)30-2/h3-12H,13-14H2,1-2H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,22,17,29,16,18,28,3,4,30,20,6,23,14,2,15,5,19,7,27,9,25,12,32,24,10,11,8,26,21,31,13/rA:32nCCCCCCCNCNNCSCCCCCCCOCCNCOCCCCOCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s9;s23;s24;d25;s25;d27;s28;d29;s27s30;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁ClN₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5078
Area:	714.665
Solvation:	-4.35881
Coulombic:	-51.4305

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	468.957
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.7
LogP (Chemaxon):	3.94

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