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Chemical ID: 4461364
Chemical ID:
4461364
Name [?]:
N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[[4-methyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cccc(c1)c2nnc(n2C)SCC(=O)Nc3c(c4c(s3)CCCC4)C#N
InChi [?]:
InChI=1/C21H21N5OS2/c1-13-6-5-7-14(10-13)19-24-25-21(26(19)2)28-12-18(27)23-20-16(11-22)15-8-3-4-9-17(15)29-20/h5-7,10H,3-4,8-9,12H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,13,26,25,4,3,5,27,24,7,28,15,2,6,21,20,22,16,8,19,11,29,18,9,10,12,17,14,23/rA:29nCCCCCCCCNNCNCSCCONCCCCSCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s12;s11;s14;s15;d16;s16;s18;d19;s20;d21;s19s22;s22;s24;s25;s21s26;s20;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N5OS2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0203 |
Area: | 652.226 |
Solvation: | -3.28534 |
Coulombic: | -36.6235 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 423.557 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.84 |
LogP (Chemaxon): | 4.0 |
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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