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Chemical ID: 3957070
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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