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Chemical ID: 7219752
Chemical ID:
7219752
Name [?]:
[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-(1-ethylpyrazol-4-yl)sulfonyl-azanide
SMILES [?]:
CCn1cc(cn1)S(=O)(=O)[N-]c2ncn(n2)Cc3ccc(cc3)Cl
InChi [?]:
InChI=1/C14H14ClN6O2S/c1-2-20-9-13(7-17-20)24(22,23)19-14-16-10-21(18-14)8-11-3-5-12(15)6-4-11/h3-7,9-10H,2,8H2,1H3/q-1
InChi Info:
AuxInfo=1/0/N:1,2,19,23,20,22,6,17,4,14,18,21,5,12,24,13,7,16,11,3,15,9,10,8/E:(3,4)(5,6)(22,23)/CRV:19-1,24.6/rA:24nCCNCCCNSOON-CNCNNCCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s5;d8;d8;s8;s11;s12;d13;s14;d12s15;s15;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14ClN6O2S- |
All Atoms: | 38 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.1242 |
Area: | 573.815 |
Solvation: | -36.4696 |
Coulombic: | 11.297 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 365.819 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.01 |
LogP (Chemaxon): | 1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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