Chemical ID: 5353040

c1ccc(cc1)Cc2[nH]c(nn2)SCC(=O)Nc3ccc4ccccc4c3
Chemical ID:
5353040
Name [?]:
2-[(5-benzyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-naphthyl)acetamide
SMILES [?]:
c1ccc(cc1)Cc2[nH]c(nn2)SCC(=O)Nc3ccc4ccccc4c3
InChi [?]:
InChI=1/C21H18N4OS/c26-20(22-18-11-10-16-8-4-5-9-17(16)13-18)14-27-21-23-19(24-25-21)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,22,26)(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,24,3,5,22,25,20,19,7,27,14,4,21,26,18,8,15,10,17,9,12,11,16,13/E:(2,3)(6,7)/rA:27nCCCCCCCCNCNNSCCONCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;d8s11;s10;s13;s14;d15;s15;s17;s18;d19;s20;s21;d22;s23;d24;d21s25;d18s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18N4OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.7629
Area:607.984
Solvation:-3.43674
Coulombic:-38.3065
Bond Count [?]
All:30
Single:19
Double:11
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:374.46
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.3
LogP (Chemaxon):3.89

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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