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Chemical ID: 6622023
Chemical ID:
6622023
Name [?]:
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)-acetamide
SMILES [?]:
COc1ccccc1NC(=O)CSc2nnc(n2c3ccccc3)Cc4ccccc4
InChi [?]:
InChI=1/C24H22N4O2S/c1-30-21-15-9-8-14-20(21)25-23(29)17-31-24-27-26-22(16-18-10-4-2-5-11-18)28(24)19-12-6-3-7-13-19/h2-15H,16-17H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,29,22,28,30,21,23,6,5,27,31,20,24,7,4,25,12,26,19,8,3,17,10,14,9,16,15,18,11,2,13/E:(4,5)(6,7)(10,11)(12,13)/rA:31nCOCCCCCCNCOCSCNNCNCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N4O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3729 |
Area: | 661.957 |
Solvation: | -4.17605 |
Coulombic: | -42.2915 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 430.523 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.82 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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