Chemical ID: 3957070

Cc1nnc(n1c2ccc(cc2)C#N)SCC(=O)NC
Chemical ID:
3957070
Name [?]:
2-[[4-(4-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-acetamide
SMILES [?]:
Cc1nnc(n1c2ccc(cc2)C#N)SCC(=O)NC
InChi [?]:
InChI=1/C13H13N5OS/c1-9-16-17-13(20-8-12(19)15-2)18(9)11-5-3-10(7-14)4-6-11/h3-6H,8H2,1-2H3,(H,15,19)
InChi Info:
AuxInfo=1/1/N:1,20,9,11,8,12,13,16,2,10,7,17,5,14,19,3,4,6,18,15/E:(3,4)(5,6)/rA:20nCCNNCNCCCCCCCNSCCONC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;t13;s5;s15;s16;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H13N5OS
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.28847
Area:497.519
Solvation:-3.14951
Coulombic:-34.4271
Bond Count [?]
All:21
Single:14
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:287.341
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.54
LogP (Chemaxon):0.35

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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