Chemical ID: 7313935

CC(C)(C)NC(=O)NC(=O)CSc1nnc(n1CC=C)c2ccncc2
Chemical ID:
7313935
Name [?]:
2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide
SMILES [?]:
CC(C)(C)NC(=O)NC(=O)CSc1nnc(n1CC=C)c2ccncc2
InChi [?]:
InChI=1/C17H22N6O2S/c1-5-10-23-14(12-6-8-18-9-7-12)21-22-16(23)26-11-13(24)19-15(25)20-17(2,3)4/h5-9H,1,10-11H2,2-4H3,(H2,19,20,24,25)
InChi Info:
AuxInfo=1/1/N:20,1,3,4,19,22,26,23,25,18,11,21,9,16,6,13,2,24,8,5,15,14,17,10,7,12/E:(2,3,4)(6,7)(8,9)/rA:26nCCCCNCONCOCSCNNCNCCCCCCNCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H22N6O2S
All Atoms:48
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.0476
Area:601.373
Solvation:-4.98677
Coulombic:-58.4681
Bond Count [?]
All:27
Single:19
Double:8
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:374.462
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.72
LogP (Chemaxon):1.13

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