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Chemical ID: 4502492

CCOc1cc(ccc1OCc2nnc(n2C)SCC(=O)Nc3cccc(c3)F)C

Chemical ID:

4502492

Name [?]:

2-[[5-[(2-ethoxy-4-methyl-phenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)-acetamide

SMILES [?]:

CCOc1cc(ccc1OCc2nnc(n2C)SCC(=O)Nc3cccc(c3)F)C

InChi [?]:

InChI=1/C21H23FN4O3S/c1-4-28-18-10-14(2)8-9-17(18)29-12-19-24-25-21(26(19)3)30-13-20(27)23-16-7-5-6-15(22)11-16/h5-11H,4,12-13H2,1-3H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,30,17,2,25,26,24,7,8,5,28,11,19,6,27,23,9,4,12,20,15,29,22,13,14,16,21,3,10,18/rA:30nCCOCCCCCCOCCNNCNCSCCONCCCCCCFC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃FN₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	9.79377
Area:	680.109
Solvation:	-7.20896
Coulombic:	-50.1865

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	430.497
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.88
LogP (Chemaxon):	3.49

Name Annotations

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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