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Chemical ID: 7318769
Chemical ID:
7318769
Name [?]:
2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)-propanamide
SMILES [?]:
CC(C(=O)Nc1ccc(cc1)Cl)Sc2nnc(n2CC=C)c3ccncc3
InChi [?]:
InChI=1/C19H18ClN5OS/c1-3-12-25-17(14-8-10-21-11-9-14)23-24-19(25)27-13(2)18(26)22-16-6-4-15(20)5-7-16/h3-11,13H,1,12H2,2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:21,1,20,8,10,7,11,23,27,24,26,19,2,22,9,6,17,3,14,12,25,5,16,15,18,4,13/E:(4,5)(6,7)(8,9)(10,11)/rA:27cCCCONCCCCCCClSCNNCNCCCCCCNCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;s2;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18ClN5OS |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1448 |
Area: | 618.612 |
Solvation: | -3.32047 |
Coulombic: | -39.7042 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.898 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.81 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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