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Chemical ID: 3848144
Chemical ID:
3848144
Name [?]:
2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)-acetamide
SMILES [?]:
COc1ccc(c(c1)OC)NC(=O)CSc2nnc(n2C3CCCCC3)Cc4ccccc4
InChi [?]:
InChI=1/C25H30N4O3S/c1-31-20-13-14-21(22(16-20)32-2)26-24(30)17-33-25-28-27-23(15-18-9-5-3-6-10-18)29(25)19-11-7-4-8-12-19/h3,5-6,9-10,13-14,16,19H,4,7-8,11-12,15,17H2,1-2H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,10,31,24,30,32,23,25,29,33,22,26,4,5,27,8,14,28,21,3,6,7,19,12,16,11,18,17,20,13,2,9,15/E:(5,6)(7,8)(9,10)(11,12)/rA:33nCOCCCCCCOCNCOCSCNNCNCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;s22;s23;s24;s21s25;s19;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N4O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.602 |
Area: | 703.912 |
Solvation: | -4.99582 |
Coulombic: | -48.3888 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 466.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.0 |
LogP (Chemaxon): | 4.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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