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Chemical ID: 7313798
Chemical ID:
7313798
Name [?]:
2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylindolin-1-yl)-ethanone
SMILES [?]:
CC1Cc2ccccc2N1C(=O)CSc3nnc(n3CC=C)c4ccncc4
InChi [?]:
InChI=1/C21H21N5OS/c1-3-12-25-20(16-8-10-22-11-9-16)23-24-21(25)28-14-19(27)26-15(2)13-17-6-4-5-7-18(17)26/h3-11,15H,1,12-14H2,2H3
InChi Info:
AuxInfo=1/0/N:22,1,21,6,7,5,8,24,28,25,27,20,3,13,2,23,4,9,11,18,15,26,17,16,19,10,12,14/E:(8,9)(10,11)/rA:28cCCCCCCCCCNCOCSCNNCNCCCCCCNCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2s9;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s18;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N5OS |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7535 |
Area: | 601.782 |
Solvation: | -3.29103 |
Coulombic: | -34.3817 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 391.491 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.34 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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