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Chemical ID: 3933676
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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Experimental Annotations
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Descriptor Annotations
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