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Chemical ID: 4487615
Chemical ID:
4487615
Name [?]:
N-(4-benzyloxyphenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
Cc1[nH]c(nn1)SCC(=O)Nc2ccc(cc2)OCc3ccccc3
InChi [?]:
InChI=1/C18H18N4O2S/c1-13-19-18(22-21-13)25-12-17(23)20-15-7-9-16(10-8-15)24-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,23)(H,19,21,22)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,21,25,13,17,14,16,19,8,2,20,12,15,9,4,3,11,6,5,10,18,7/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCCNCNNSCCONCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;d2s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4561 |
Area: | 594.108 |
Solvation: | -4.39659 |
Coulombic: | -43.9035 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.427 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.13 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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