Chemical ID: 3928208

CCCc1nnc(n1C)SCC(=O)Nc2ccc3c(c2)OCO3
Chemical ID:
3928208
Name [?]:
N-benzo[1,3]dioxol-5-yl-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
CCCc1nnc(n1C)SCC(=O)Nc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C15H18N4O3S/c1-3-4-13-17-18-15(19(13)2)23-8-14(20)16-10-5-6-11-12(7-10)22-9-21-11/h5-7H,3-4,8-9H2,1-2H3,(H,16,20)
InChi Info:
AuxInfo=1/1/N:1,9,2,3,16,17,20,11,22,15,18,19,4,12,7,14,5,6,8,13,23,21,10/rA:23nCCCCNNCNCSCCONCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s7;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H18N4O3S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.35393
Area:549.355
Solvation:-4.37995
Coulombic:-46.8817
Bond Count [?]
All:25
Single:19
Double:6
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:334.395
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.39
LogP (Chemaxon):2.0

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