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Chemical ID: 3843250
Chemical ID:
3843250
Name [?]:
N-(2,6-dimethylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILES [?]:
Cc1ccccc1OCc2nnc(n2c3ccccc3)SC(C)C(=O)Nc4c(cccc4C)C
InChi [?]:
InChI=1/C27H28N4O2S/c1-18-11-8-9-16-23(18)33-17-24-29-30-27(31(24)22-14-6-5-7-15-22)34-21(4)26(32)28-25-19(2)12-10-13-20(25)3/h5-16,21H,17H2,1-4H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,33,34,23,18,17,19,4,5,30,3,31,29,16,20,6,9,2,32,28,22,15,7,10,27,24,13,26,11,12,14,25,8,21/E:(2,3)(6,7)(12,13)(14,15)(19,20)/rA:34cCCCCCCCOCCNNCNCCCCCCSCCCONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;s22;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N4O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7226 |
Area: | 721.631 |
Solvation: | -4.31815 |
Coulombic: | -42.6731 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 472.603 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.75 |
LogP (Chemaxon): | 4.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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