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Chemical ID: 7164711
Chemical ID:
7164711
Name [?]:
5-(2-thienylmethyl)-1,2,4-triaza-3-azanidacyclopenta-1,4-diene
SMILES [?]:
c1cc(sc1)Cc2n[n-]nn2
InChi [?]:
InChI=1/C6H5N4S/c1-2-5(11-3-1)4-6-7-9-10-8-6/h1-3H,4H2/q-1
InChi Info:
AuxInfo=1/0/N:1,2,5,6,3,7,8,11,9,10,4/E:(7,8)(9,10)/CRV:9-1/rA:11nCCCSCCCNN-NN/rB:s1;d2;s3;d1s4;s3;s6;d7;s8;s9;s7d10;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H5N4S- |
All Atoms: | 16 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.1575 |
Area: | 320.761 |
Solvation: | -40.1765 |
Coulombic: | 36.3681 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 165.197 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.03 |
LogP (Chemaxon): | 1.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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