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Chemical ID: 5103041
Chemical ID:
5103041
Name [?]:
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILES [?]:
c1ccc(cc1)Cc2nnc(n2N)SCC(=O)O
InChi [?]:
InChI=1/C11H12N4O2S/c12-15-9(6-8-4-2-1-3-5-8)13-14-11(15)18-7-10(16)17/h1-5H,6-7,12H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,15,4,8,16,11,13,9,10,12,17,18,14/E:(2,3)(4,5)(16,17)/rA:18nCCCCCCCCNNCNNSCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s12;s11;s14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12N4O2S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.03818 |
Area: | 451.06 |
Solvation: | -3.23833 |
Coulombic: | -48.4684 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 264.305 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 1.05 |
LogP (Chemaxon): | -0.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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