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Chemical ID: 4684250
Chemical ID:
4684250
Name [?]:
1-(thiadiazol-4-ylmethyl)benzotriazole
SMILES [?]:
c1ccc2c(c1)nnn2Cc3csnn3
InChi [?]:
InChI=1/C9H7N5S/c1-2-4-9-8(3-1)11-12-14(9)5-7-6-15-13-10-7/h1-4,6H,5H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,10,12,11,5,4,15,7,8,14,9,13/rA:15nCCCCCCNNNCCCSNN/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;s10;d11;s12;s13;s11d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7N5S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.18806 |
Area: | 375.683 |
Solvation: | -3.20401 |
Coulombic: | -5.08691 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 217.252 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.44 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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