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Chemical ID: 5975523
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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