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Chemical ID: 5925031
Chemical ID:
5925031
Name [?]:
5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-sec-butyl-pentanamide
SMILES [?]:
CCC(C)NC(=O)CCCCSc1nnc(n1c2ccc(cc2)OC)c3ccccc3
InChi [?]:
InChI=1/C24H30N4O2S/c1-4-18(2)25-22(29)12-8-9-17-31-24-27-26-23(19-10-6-5-7-11-19)28(24)20-13-15-21(30-3)16-14-20/h5-7,10-11,13-16,18H,4,8-9,12,17H2,1-3H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,4,25,2,29,28,30,9,10,27,31,8,19,23,20,22,11,3,26,18,21,6,16,13,5,15,14,17,7,24,12/E:(6,7)(10,11)(13,14)(15,16)/rA:31cCCCCNCOCCCCSCNNCNCCCCCCOCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;s10;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s16;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30N4O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8709 |
Area: | 711.964 |
Solvation: | -3.92823 |
Coulombic: | -42.722 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 438.587 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.76 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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