Chemical ID: 5694649

CCCNC(=O)CSc1nnc(n1CC=C)c2ccc(cc2)C(C)(C)C
Chemical ID:
5694649
Name [?]:
2-[[4-allyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-acetamide
SMILES [?]:
CCCNC(=O)CSc1nnc(n1CC=C)c2ccc(cc2)C(C)(C)C
InChi [?]:
InChI=1/C20H28N4OS/c1-6-12-21-17(25)14-26-19-23-22-18(24(19)13-7-2)15-8-10-16(11-9-15)20(3,4)5/h7-11H,2,6,12-14H2,1,3-5H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,16,24,25,26,2,15,18,22,19,21,3,14,7,17,20,5,12,9,23,4,11,10,13,6,8/E:(3,4,5)(8,9)(10,11)/rA:26nCCCNCOCSCNNCNCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;d18;s19;d20;d17s21;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H28N4OS
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:13.1762
Area:630.187
Solvation:-2.57849
Coulombic:-36.9072
Bond Count [?]
All:27
Single:20
Double:7
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:372.529
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.18
LogP (Chemaxon):4.32

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Descriptor Annotations

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