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Chemical ID: 4420414
Chemical ID:
4420414
Name [?]:
N-(4-acetylphenyl)-2-[[4-methyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILES [?]:
CCC(C(=O)Nc1ccc(cc1)C(=O)C)Sc2nnc(n2C)c3ccc(cc3)C
InChi [?]:
InChI=1/C22H24N4O2S/c1-5-19(21(28)23-18-12-10-16(11-13-18)15(3)27)29-22-25-24-20(26(22)4)17-8-6-14(2)7-9-17/h6-13,19H,5H2,1-4H3,(H,23,28)
InChi Info:
AuxInfo=1/1/N:1,29,15,22,2,25,27,24,28,9,11,8,12,26,13,10,23,7,3,20,4,17,6,19,18,21,14,5,16/E:(6,7)(8,9)(10,11)(12,13)/rA:29cCCCCONCCCCCCCOCSCNNCNCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s3;s16;d17;s18;d19;s17s20;s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2728 |
Area: | 649.429 |
Solvation: | -3.96295 |
Coulombic: | -41.7425 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 408.518 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.46 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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