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Chemical ID: 7252761
Chemical ID:
7252761
Name [?]:
2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-propanamide
SMILES [?]:
CC(C)n1c(nnc1SC(C)C(=O)Nc2ccccc2)c3ccc(cc3)OC
InChi [?]:
InChI=1/C21H24N4O2S/c1-14(2)25-19(16-10-12-18(27-4)13-11-16)23-24-21(25)28-15(3)20(26)22-17-8-6-5-7-9-17/h5-15H,1-4H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,3,11,28,18,17,19,16,20,22,26,23,25,2,10,21,15,24,5,12,8,14,6,7,4,13,27,9/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:28cCCCNCNNCSCCCONCCCCCCCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;s4d7;s8;s9;s10;s10;d12;s12;s14;s15;d16;s17;d18;d15s19;s5;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4O2S |
All Atoms: | 52 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6451 |
Area: | 623.246 |
Solvation: | -3.93609 |
Coulombic: | -42.0088 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.507 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.62 |
LogP (Chemaxon): | 4.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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