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Chemical ID: 3933709
Chemical ID:
3933709
Name [?]:
2-[(4-ethyl-5-isopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)OC)C(C)C
InChi [?]:
InChI=1/C16H22N4O2S/c1-5-20-15(11(2)3)18-19-16(20)23-10-14(21)17-12-7-6-8-13(9-12)22-4/h6-9,11H,5,10H2,1-4H3,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,22,23,20,2,15,14,16,18,9,21,13,17,10,4,7,12,5,6,3,11,19,8/E:(2,3)/rA:23nCCNCNNCSCCONCCCCCCOCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s4;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N4O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.81511 |
Area: | 561.941 |
Solvation: | -4.23342 |
Coulombic: | -38.7461 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 334.438 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.7 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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