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Chemical ID: 7517268
Chemical ID:
7517268
Name [?]:
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-propanamide
SMILES [?]:
CC(C(=O)Nc1nccs1)Sc2nnc(n2c3ccccc3)c4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C22H21N5O3S2/c1-14(20(28)24-21-23-11-12-31-21)32-22-26-25-19(27(22)16-7-5-4-6-8-16)15-9-10-17(29-2)18(13-15)30-3/h4-14H,1-3H3,(H,23,24,28)
InChi Info:
AuxInfo=1/1/N:1,32,30,20,19,21,18,22,24,25,8,9,28,2,23,17,26,27,15,3,6,12,7,5,14,13,16,4,31,29,10,11/E:(5,6)(7,8)/rA:32cCCCONCNCCSSCNNCNCCCCCCCCCCCCOCOC/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s2;s11;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s15;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N5O3S2 |
All Atoms: | 53 |
Heavy Atoms: | 32 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.1911 |
Area: | 686.642 |
Solvation: | -6.97496 |
Coulombic: | -52.1969 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 9 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.52 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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