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Chemical ID: 3933666
Chemical ID:
3933666
Name [?]:
N-(4-chlorophenyl)-2-[(5-isopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
CC(C)c1nnc(n1C)SCC(=O)Nc2ccc(cc2)Cl
InChi [?]:
InChI=1/C14H17ClN4OS/c1-9(2)13-17-18-14(19(13)3)21-8-12(20)16-11-6-4-10(15)5-7-11/h4-7,9H,8H2,1-3H3,(H,16,20)
InChi Info:
AuxInfo=1/1/N:1,3,9,17,19,16,20,11,2,18,15,12,4,7,21,14,5,6,8,13,10/E:(1,2)(4,5)(6,7)/rA:21nCCCCNNCNCSCCONCCCCCCCl/rB:s1;s2;s2;d4;s5;d6;s4s7;s8;s7;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17ClN4OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7671 |
Area: | 539.895 |
Solvation: | -2.73028 |
Coulombic: | -32.4133 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 324.83 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.98 |
LogP (Chemaxon): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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