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Chemical ID: 7275227
Chemical ID:
7275227
Name [?]:
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenyl)sulfanyl-1,2,4-triazole
SMILES [?]:
Cn1cnnc1Sc2ccc(cc2[N+](=O)[O-])S(=O)(=O)N3CCCC3
InChi [?]:
InChI=1/C13H15N5O4S2/c1-16-9-14-15-13(16)23-12-5-4-10(8-11(12)18(19)20)24(21,22)17-6-2-3-7-17/h4-5,8-9H,2-3,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,23,10,9,21,24,12,3,11,13,8,6,4,5,2,20,14,15,16,18,19,7,17/E:(2,3)(6,7)(19,20)(21,22)/CRV:18.5,24.6/rA:24nCNCNNCSCCCCCCN+OO-SOONCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;d17;s17;s20;s21;s22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15N5O4S2 |
All Atoms: | 39 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.1264 |
Area: | 532.056 |
Solvation: | -8.17501 |
Coulombic: | -27.3056 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 369.422 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.92 |
LogP (Chemaxon): | 1.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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