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Chemical ID: 3873804
Chemical ID:
3873804
Name [?]:
2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
COCCCn1c(nnc1SCC(=O)N)c2ccccc2
InChi [?]:
InChI=1/C14H18N4O2S/c1-20-9-5-8-18-13(11-6-3-2-4-7-11)16-17-14(18)21-10-12(15)19/h2-4,6-7H,5,8-10H2,1H3,(H2,15,19)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,4,17,21,5,3,12,16,13,7,10,15,8,9,6,14,2,11/E:(3,4)(6,7)/rA:21nCOCCCNCNNCSCCONCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s6d9;s10;s11;s12;d13;s13;s7;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18N4O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.63984 |
Area: | 519.969 |
Solvation: | -4.3594 |
Coulombic: | -45.4615 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 306.384 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.61 |
LogP (Chemaxon): | 0.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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