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Chemical ID: 3957081
Chemical ID:
3957081
Name [?]:
2-[[4-(4-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILES [?]:
Cc1nnc(n1c2ccc(cc2)C#N)SCC(=O)O
InChi [?]:
InChI=1/C12H10N4O2S/c1-8-14-15-12(19-7-11(17)18)16(8)10-4-2-9(6-13)3-5-10/h2-5H,7H2,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,9,11,8,12,13,16,2,10,7,17,5,14,3,4,6,18,19,15/E:(2,3)(4,5)(17,18)/rA:19nCCNNCNCCCCCCCNSCCOO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;t13;s5;s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10N4O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.69965 |
Area: | 470.906 |
Solvation: | -3.07301 |
Coulombic: | -40.1153 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 274.3 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.75 |
LogP (Chemaxon): | 0.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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