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Chemical ID: 6478428
Chemical ID:
6478428
Name [?]:
5-(2-thienyl)-3H-triazole-4-carbonitrile
SMILES [?]:
c1cc(sc1)c2c([nH]nn2)C#N
InChi [?]:
InChI=1/C7H4N4S/c8-4-5-7(10-11-9-5)6-2-1-3-12-6/h1-3H,(H,9,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,5,11,7,3,6,12,8,10,9,4/rA:12nCCCSCCCNNNCN/rB:s1;d2;s3;d1s4;s3;d6;s7;s8;s6d9;s7;t11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H4N4S |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.61772 |
Area: | 331.682 |
Solvation: | -1.67433 |
Coulombic: | -13.188 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 176.2 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 0.81 |
LogP (Chemaxon): | 0.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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