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Chemical ID: 7315735
Chemical ID:
7315735
Name [?]:
2-[[4-cyclopentyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILES [?]:
CC(C(=O)N)Sc1nnc(n1C2CCCC2)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C20H28N4OS/c1-13(17(21)25)26-19-23-22-18(24(19)16-7-5-6-8-16)14-9-11-15(12-10-14)20(2,3)4/h9-13,16H,5-8H2,1-4H3,(H2,21,25)
InChi Info:
AuxInfo=1/1/N:1,24,25,26,14,15,13,16,18,22,19,21,2,17,20,12,3,10,7,23,5,9,8,11,4,6/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:26cCCCONSCNNCNCCCCCCCCCCCCCCC/rB:s1;s2;d3;s3;s2;s6;d7;s8;d9;s7s10;s11;s12;s13;s14;s12s15;s10;s17;d18;s19;d20;d17s21;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N4OS |
All Atoms: | 54 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3359 |
Area: | 587.405 |
Solvation: | -2.34926 |
Coulombic: | -40.4395 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 372.529 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 5.82 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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