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Chemical ID: 5565497
Chemical ID:
5565497
Name [?]:
N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILES [?]:
CC1CCCCC1n2c(nnc2SC(C)C(=O)NC(=O)N)c3ccc(cc3)OC
InChi [?]:
InChI=1/C20H27N5O3S/c1-12-6-4-5-7-16(12)25-17(14-8-10-15(28-3)11-9-14)23-24-20(25)29-13(2)18(26)22-19(21)27/h8-13,16H,4-7H2,1-3H3,(H3,21,22,26,27)
InChi Info:
AuxInfo=1/1/N:1,15,29,4,5,3,6,23,27,24,26,2,14,22,25,7,9,16,19,12,21,18,10,11,8,17,20,28,13/E:(8,9)(10,11)/rA:29cCCCCCCCNCNNCSCCCONCONCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;d9;s10;s8d11;s12;s13;s14;s14;d16;s16;s18;d19;s19;s9;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27N5O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.39834 |
Area: | 597.912 |
Solvation: | -5.54946 |
Coulombic: | -66.0108 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 417.526 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 4.87 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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