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Chemical ID: 7277379
Chemical ID:
7277379
Name [?]:
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenyl-acetamide
SMILES [?]:
CN(c1ccccc1)C(=O)CSc2nnc(n2C3CCCCC3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C24H28N4O2S/c1-27(19-9-5-3-6-10-19)22(29)17-31-24-26-25-23(18-13-15-21(30-2)16-14-18)28(24)20-11-7-4-8-12-20/h3,5-6,9-10,13-16,20H,4,7-8,11-12,17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,6,21,5,7,20,22,4,8,19,23,25,29,26,28,11,24,3,18,27,9,16,13,15,14,2,17,10,30,12/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:31nCNCCCCCCCOCSCNNCNCCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;s20;s21;s18s22;s16;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N4O2S |
All Atoms: | 59 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4577 |
Area: | 670.204 |
Solvation: | -4.29742 |
Coulombic: | -37.2531 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 436.571 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.42 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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