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Chemical ID: 4672345
Chemical ID:
4672345
Name [?]:
1-(phenylsulfanylmethyl)-1,2,4-triazole
SMILES [?]:
c1ccc(cc1)SCn2cncn2
InChi [?]:
InChI=1/C9H9N3S/c1-2-4-9(5-3-1)13-8-12-7-10-6-11-12/h1-7H,8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,12,10,8,4,11,13,9,7/E:(2,3)(4,5)/rA:13nCCCCCCSCNCNCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;s9d12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9N3S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.8698 |
Area: | 364.785 |
Solvation: | -2.24983 |
Coulombic: | -11.443 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 191.254 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.87 |
LogP (Chemaxon): | 2.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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