Chemical ID: 3933676

CC(C)c1nnc(n1C)SCC(=O)Nc2cccc(c2)F
Chemical ID:
3933676
Name [?]:
N-(3-fluorophenyl)-2-[(5-isopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
CC(C)c1nnc(n1C)SCC(=O)Nc2cccc(c2)F
InChi [?]:
InChI=1/C14H17FN4OS/c1-9(2)13-17-18-14(19(13)3)21-8-12(20)16-11-6-4-5-10(15)7-11/h4-7,9H,8H2,1-3H3,(H,16,20)
InChi Info:
AuxInfo=1/1/N:1,3,9,17,18,16,20,11,2,19,15,12,4,7,21,14,5,6,8,13,10/E:(1,2)/rA:21nCCCCNNCNCSCCONCCCCCCF/rB:s1;s2;s2;d4;s5;d6;s4s7;s8;s7;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H17FN4OS
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:9.19635
Area:511.12
Solvation:-3.58166
Coulombic:-35.3281
Bond Count [?]
All:22
Single:16
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:308.376
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.52
LogP (Chemaxon):2.62

Name Annotations

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Descriptor Annotations

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