Chemical ID: 5975523

Cc1ccc(cc1)NC(=O)NC(C)c2nnc(n2c3cc(ccc3C)Cl)SCc4ccc(cc4)F
Chemical ID:
5975523
Name [?]:
3-[1-[4-(5-chloro-2-methyl-phenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1-(p-tolyl)urea
SMILES [?]:
Cc1ccc(cc1)NC(=O)NC(C)c2nnc(n2c3cc(ccc3C)Cl)SCc4ccc(cc4)F
InChi [?]:
InChI=1/C26H25ClFN5OS/c1-16-4-12-22(13-5-16)30-25(34)29-18(3)24-31-32-26(35-15-19-7-10-21(28)11-8-19)33(24)23-14-20(27)9-6-17(23)2/h4-14,18H,15H2,1-3H3,(H2,29,30,34)
InChi Info:
AuxInfo=1/1/N:1,25,13,3,7,23,30,34,22,31,33,4,6,20,28,2,24,12,29,21,32,5,19,14,9,17,26,35,11,8,15,16,18,10,27/E:(4,5)(7,8)(10,11)(12,13)/rA:35cCCCCCCCNCONCCCNNCNCCCCCCCClSCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s12;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s24;s21;s17;s27;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H25ClFN5OS
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:15.5312
Area:760.094
Solvation:-3.47116
Coulombic:-53.6244
Bond Count [?]
All:38
Single:26
Double:12
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:510.027
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:7.7
LogP (Chemaxon):6.79

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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