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Chemical ID: 5308436

CCOc1ccc(cc1)n2c(nnc2SCC(=O)c3ccc(cc3)F)c4ccco4

Chemical ID:

5308436

Name [?]:

2-[[4-(4-ethoxyphenyl)-5-(2-furyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)-ethanone

SMILES [?]:

CCOc1ccc(cc1)n2c(nnc2SCC(=O)c3ccc(cc3)F)c4ccco4

InChi [?]:

InChI=1/C22H18FN3O3S/c1-2-28-18-11-9-17(10-12-18)26-21(20-4-3-13-29-20)24-25-22(26)30-14-19(27)15-5-7-16(23)8-6-15/h3-13H,2,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,28,27,20,24,21,23,6,8,5,9,29,16,19,22,7,4,17,26,11,14,25,12,13,10,18,3,30,15/E:(5,6)(7,8)(9,10)(11,12)/rA:30nCCOCCCCCCNCNNCSCCOCCCCCCFCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s14;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s11;d26;s27;d28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈FN₃O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4498
Area:	644.765
Solvation:	-5.66937
Coulombic:	-39.2695

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	423.461
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.88
LogP (Chemaxon):	3.87

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