Chemical ID: 3933709

CCn1c(nnc1SCC(=O)Nc2cccc(c2)OC)C(C)C
Chemical ID:
3933709
Name [?]:
2-[(4-ethyl-5-isopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)OC)C(C)C
InChi [?]:
InChI=1/C16H22N4O2S/c1-5-20-15(11(2)3)18-19-16(20)23-10-14(21)17-12-7-6-8-13(9-12)22-4/h6-9,11H,5,10H2,1-4H3,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,22,23,20,2,15,14,16,18,9,21,13,17,10,4,7,12,5,6,3,11,19,8/E:(2,3)/rA:23nCCNCNNCSCCONCCCCCCOCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s4;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H22N4O2S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.81511
Area:561.941
Solvation:-4.23342
Coulombic:-38.7461
Bond Count [?]
All:24
Single:18
Double:6
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:334.438
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.7
LogP (Chemaxon):2.57

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Descriptor Annotations

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