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Chemical ID: 4617194
Chemical ID:
4617194
Name [?]:
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-isopropyl-N-phenyl-acetamide
SMILES [?]:
CCCc1nnc(n1N)SCC(=O)N(c2ccccc2)C(C)C
InChi [?]:
InChI=1/C16H23N5OS/c1-4-8-14-18-19-16(21(14)17)23-11-15(22)20(12(2)3)13-9-6-5-7-10-13/h5-7,9-10,12H,4,8,11,17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,23,2,18,17,19,3,16,20,11,21,15,4,12,7,9,5,6,14,8,13,10/E:(2,3)(6,7)(9,10)/rA:23nCCCCNNCNNSCCONCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s7;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s14;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H23N5OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6942 |
Area: | 561.012 |
Solvation: | -3.33107 |
Coulombic: | -38.2014 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 333.453 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.72 |
LogP (Chemaxon): | 2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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