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Chemical ID: 6443534
Chemical ID:
6443534
Name [?]:
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitro-phenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cc(ccc2C)[N+](=O)[O-])C
InChi [?]:
InChI=1/C14H17N5O3S/c1-4-18-10(3)16-17-14(18)23-8-13(20)15-12-7-11(19(21)22)6-5-9(12)2/h5-7H,4,8H2,1-3H3,(H,15,20)
InChi Info:
AuxInfo=1/1/N:1,19,23,2,17,16,14,9,18,4,15,13,10,7,12,5,6,3,20,11,21,22,8/E:(21,22)/CRV:19.5/rA:23nCCNCNNCSCCONCCCCCCCN+OO-C/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s15;d20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17N5O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.94543 |
Area: | 547.704 |
Solvation: | -7.74717 |
Coulombic: | -42.513 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 335.383 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.23 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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