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Chemical ID: 7335114
Chemical ID:
7335114
Name [?]:
2-[(5-hydroxy-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitro-phenyl)-acetamide
SMILES [?]:
CCCn1c(nnc1SCC(=O)Nc2ccc(cc2OC)[N+](=O)[O-])O
InChi [?]:
InChI=1/C14H17N5O5S/c1-3-6-18-13(21)16-17-14(18)25-8-12(20)15-10-5-4-9(19(22)23)7-11(10)24-2/h4-5,7H,3,6,8H2,1-2H3,(H,15,20)(H,16,21)
InChi Info:
AuxInfo=1/1/N:1,21,2,16,15,3,18,10,17,14,19,11,5,8,13,6,7,4,22,12,25,23,24,20,9/E:(22,23)/CRV:19.5/rA:25nCCCNCNNCSCCONCCCCCCOCN+OO-O/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;d22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17N5O5S |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.59258 |
Area: | 585.235 |
Solvation: | -9.03829 |
Coulombic: | -68.5058 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 367.381 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.13 |
LogP (Chemaxon): | 2.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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