Chemical ID: 7310051

c1ccc(cc1)Cn2c(nnc2SCC(=O)NC3CC3)c4ccco4
Chemical ID:
7310051
Name [?]:
2-[[4-benzyl-5-(2-furyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-acetamide
SMILES [?]:
c1ccc(cc1)Cn2c(nnc2SCC(=O)NC3CC3)c4ccco4
InChi [?]:
InChI=1/C18H18N4O2S/c23-16(19-14-8-9-14)12-25-18-21-20-17(15-7-4-10-24-15)22(18)11-13-5-2-1-3-6-13/h1-7,10,14H,8-9,11-12H2,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,3,5,22,19,20,24,7,14,4,18,21,15,9,12,17,10,11,8,16,25,13/E:(2,3)(5,6)(8,9)/rA:25nCCCCCCCNCNNCSCCONCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;s18s19;s9;d21;s22;d23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18N4O2S
All Atoms:43
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.9095
Area:568.2
Solvation:-3.29546
Coulombic:-42.1605
Bond Count [?]
All:28
Single:20
Double:8
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:354.427
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.92
LogP (Chemaxon):2.26

Name Annotations

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Descriptor Annotations

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