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Chemical ID: 4521939
Chemical ID:
4521939
Name [?]:
3-[(3-amino-5-sulfanyl-1,2,4-triazol-4-yl)imino]indolin-2-one
SMILES [?]:
c1ccc2c(c1)C(=Nn3c(nnc3S)N)C(=O)N2
InChi [?]:
InChI=1/C10H8N6OS/c11-9-13-14-10(18)16(9)15-7-5-3-1-2-4-6(5)12-8(7)17/h1-4H,(H2,11,13)(H,14,18)(H,12,15,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,7,16,10,13,15,18,11,12,8,9,17,14/rA:18nCCCCCCCNNCNNCSNCON/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s11;s9d12;s13;s10;s7;d16;s4s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8N6OS |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.93993 |
Area: | 412.783 |
Solvation: | -2.37964 |
Coulombic: | -52.5243 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 260.276 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 1.91 |
LogP (Chemaxon): | 0.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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