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Chemical ID: 4449637
Chemical ID:
4449637
Name [?]:
2-[(5-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)-acetamide
SMILES [?]:
CCCCc1[nH]c(nn1)SCC(=O)Nc2ccccc2OC
InChi [?]:
InChI=1/C15H20N4O2S/c1-3-4-9-13-17-15(19-18-13)22-10-14(20)16-11-7-5-6-8-12(11)21-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,20)(H,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,22,2,3,17,18,16,19,4,11,15,20,5,12,7,14,6,9,8,13,21,10/rA:22nCCCCCNCNNSCCONCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;d5s8;s7;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20N4O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2014 |
Area: | 554.707 |
Solvation: | -3.66627 |
Coulombic: | -44.2602 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 320.411 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.82 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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