Chemical ID: 7262367

CC(C)C(C)(C#N)NC(=O)C(C)Sc1nnc(n1CC=C)c2ccc(cc2)F
Chemical ID:
7262367
Name [?]:
2-[[4-allyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1,2-dimethyl-propyl)-propanamide
SMILES [?]:
CC(C)C(C)(C#N)NC(=O)C(C)Sc1nnc(n1CC=C)c2ccc(cc2)F
InChi [?]:
InChI=1/C20H24FN5OS/c1-6-11-26-17(15-7-9-16(21)10-8-15)24-25-19(26)28-14(4)18(27)23-20(5,12-22)13(2)3/h6-10,13-14H,1,11H2,2-5H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:21,1,3,12,5,20,23,27,24,26,19,6,2,11,22,25,17,9,14,4,28,7,8,16,15,18,10,13/E:(2,3)(7,8)(9,10)/rA:28cCCCCCCNNCOCCSCNNCNCCCCCCCCCF/rB:s1;s2;s2;s4;s4;t6;s4;s8;d9;s9;s11;s11;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H24FN5OS
All Atoms:52
Heavy Atoms:28
Chiral Atoms:2
ZAP Information [?]
Total:11.558
Area:624.003
Solvation:-4.04213
Coulombic:-43.1866
Bond Count [?]
All:29
Single:21
Double:7
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:401.502
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.82
LogP (Chemaxon):4.05

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Descriptor Annotations

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