Chemical ID: 7318769

CC(C(=O)Nc1ccc(cc1)Cl)Sc2nnc(n2CC=C)c3ccncc3
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

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