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Chemical ID: 4668915
Chemical ID:
4668915
Name [?]:
3-phenylsulfanyl-2H-1,2,4-triazole
SMILES [?]:
c1ccc(cc1)Sc2[nH]ncn2
InChi [?]:
InChI=1/C8H7N3S/c1-2-4-7(5-3-1)12-8-9-6-10-11-8/h1-6H,(H,9,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,11,4,8,12,10,9,7/E:(2,3)(4,5)/rA:12nCCCCCCSCNNCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;d8s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7N3S |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.82807 |
Area: | 335.066 |
Solvation: | -1.54857 |
Coulombic: | -17.8456 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 177.227 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.14 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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