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Chemical ID: 7533306
Chemical ID:
7533306
Name [?]:
2-[[4-ethyl-5-(phenylcarbamoylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitro-phenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)[N+](=O)[O-])C)CC(=O)Nc3ccccc3
InChi [?]:
InChI=1/C21H22N6O4S/c1-3-26-18(12-19(28)22-15-7-5-4-6-8-15)24-25-21(26)32-13-20(29)23-16-10-9-14(2)17(11-16)27(30)31/h4-11H,3,12-13H2,1-2H3,(H,22,28)(H,23,29)
InChi Info:
AuxInfo=1/1/N:1,22,2,30,29,31,28,32,15,14,18,23,9,16,27,13,17,4,24,10,7,26,12,5,6,3,19,25,11,20,21,8/E:(5,6)(7,8)(30,31)/CRV:27.5/rA:32nCCNCNNCSCCONCCCCCCN+OO-CCCONCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s16;s4;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N6O4S |
All Atoms: | 54 |
Heavy Atoms: | 32 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 7.78115 |
Area: | 695.44 |
Solvation: | -9.60486 |
Coulombic: | -62.4837 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 11 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.79 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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