Chemical ID: 3842471

CCn1c(nnc1SC(C)C(=O)Nc2ccccc2)c3ccc(cc3)O
Chemical ID:
3842471
Name [?]:
2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-propanamide
SMILES [?]:
CCn1c(nnc1SC(C)C(=O)Nc2ccccc2)c3ccc(cc3)O
InChi [?]:
InChI=1/C19H20N4O2S/c1-3-23-17(14-9-11-16(24)12-10-14)21-22-19(23)26-13(2)18(25)20-15-7-5-4-6-8-15/h4-13,24H,3H2,1-2H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,10,2,17,16,18,15,19,21,25,22,24,9,20,14,23,4,11,7,13,5,6,3,26,12,8/E:(5,6)(7,8)(9,10)(11,12)/rA:26cCCNCNNCSCCCONCCCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s4;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20N4O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:11.049
Area:584.599
Solvation:-3.56595
Coulombic:-50.5042
Bond Count [?]
All:28
Single:19
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:368.454
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:4.84
LogP (Chemaxon):3.89

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Descriptor Annotations

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