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Chemical ID: 3957089
Chemical ID:
3957089
Name [?]:
1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILES [?]:
Cc1nnc(n1Cc2ccccc2)SCC(=O)C
InChi [?]:
InChI=1/C13H15N3OS/c1-10(17)9-18-13-15-14-11(2)16(13)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:18,1,11,10,12,9,13,7,15,16,2,8,5,3,4,6,17,14/E:(4,5)(6,7)/rA:18nCCNNCNCCCCCCCSCCOC/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s10;d11;d8s12;s5;s14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15N3OS |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.16596 |
Area: | 450.622 |
Solvation: | -3.09959 |
Coulombic: | -18.6293 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 261.344 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.43 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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