Chemical ID: 4617194

CCCc1nnc(n1N)SCC(=O)N(c2ccccc2)C(C)C
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

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Descriptor Annotations

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