Chemical ID: 7315735

CC(C(=O)N)Sc1nnc(n1C2CCCC2)c3ccc(cc3)C(C)(C)C
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

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Descriptor Annotations

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