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Chemical ID: 4464572
Chemical ID:
4464572
Name [?]:
N-(4-isopropylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2C)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C22H26N4O2S/c1-15(2)17-7-9-18(10-8-17)23-21(27)14-29-22-25-24-20(26(22)3)13-16-5-11-19(28-4)12-6-16/h5-12,15H,13-14H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,3,20,29,23,27,5,9,6,8,24,26,21,13,2,22,4,7,25,18,11,15,10,17,16,19,12,28,14/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:29nCCCCCCCCCNCOCSCNNCNCCCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s18;s21;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0185 |
Area: | 667.479 |
Solvation: | -4.66848 |
Coulombic: | -39.9375 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 410.534 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.66 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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