Chemical ID: 4609330

CCCCc1nnc(n1N)SCC(=O)N(c2ccccc2)C(C)C
Chemical ID:
4609330
Name [?]:
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-isopropyl-N-phenyl-acetamide
SMILES [?]:
CCCCc1nnc(n1N)SCC(=O)N(c2ccccc2)C(C)C
InChi [?]:
InChI=1/C17H25N5OS/c1-4-5-11-15-19-20-17(22(15)18)24-12-16(23)21(13(2)3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,24,2,3,19,18,20,17,21,4,12,22,16,5,13,8,10,6,7,15,9,14,11/E:(2,3)(7,8)(9,10)/rA:24nCCCCCNNCNNSCCONCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s9;s8;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s15;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H25N5OS
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:11.3662
Area:587.842
Solvation:-3.32984
Coulombic:-38.5028
Bond Count [?]
All:25
Single:19
Double:6
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:347.479
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:3.29
LogP (Chemaxon):2.44

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Descriptor Annotations

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