Chemical ID: 7167326

Cc1cc(nn1Cc2nnc(n2C3CC3)SCC(=O)NCC=C)C(F)F
Chemical ID:
7167326
Name [?]:
N-allyl-2-[[4-cyclopropyl-5-[[3-(difluoromethyl)-5-methyl-pyrazol-1-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cc(nn1Cc2nnc(n2C3CC3)SCC(=O)NCC=C)C(F)F
InChi [?]:
InChI=1/C16H20F2N6OS/c1-3-6-19-14(25)9-26-16-21-20-13(24(16)11-4-5-11)8-23-10(2)7-12(22-23)15(17)18/h3,7,11,15H,1,4-6,8-9H2,2H3,(H,19,25)
InChi Info:
AuxInfo=1/1/N:23,1,22,14,15,21,3,7,17,2,13,4,8,18,24,11,25,26,20,9,10,5,6,12,19,16/E:(4,5)(17,18)/rA:26nCCCCNNCCNNCNCCCSCCONCCCCFF/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;s8s11;s12;s13;s13s14;s11;s16;s17;d18;s18;s20;s21;d22;s4;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H20F2N6OS
All Atoms:46
Heavy Atoms:26
Chiral Atoms:None
ZAP Information [?]
Total:8.90764
Area:582.511
Solvation:-5.65514
Coulombic:-46.3684
Bond Count [?]
All:28
Single:22
Double:6
Rotors:10
Chiral:None
Rigid Segments:None
Chemical Properties
Molecular Weight:None
H-Bond Donors:None
H-Bond Acceptors:None
XLogP:3.22
LogP (Chemaxon):None

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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