Chemical ID: 3874745

CC(C)(C)NC(=O)CSc1nnc(n1c2ccccc2OC)c3ccco3
Chemical ID:
3874745
Name [?]:
2-[[5-(2-furyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butyl-acetamide
SMILES [?]:
CC(C)(C)NC(=O)CSc1nnc(n1c2ccccc2OC)c3ccco3
InChi [?]:
InChI=1/C19H22N4O3S/c1-19(2,3)20-16(24)12-27-18-22-21-17(15-10-7-11-26-15)23(18)13-8-5-6-9-14(13)25-4/h5-11H,12H2,1-4H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,22,17,18,25,16,19,24,26,8,15,20,23,6,13,10,2,5,12,11,14,7,21,27,9/E:(1,2,3)/rA:27nCCCCNCOCSCNNCNCCCCCCOCCCCCO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s21;s13;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H22N4O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.1448
Area:599.485
Solvation:-4.84235
Coulombic:-47.8217
Bond Count [?]
All:29
Single:21
Double:8
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:386.469
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.45
LogP (Chemaxon):2.08

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Descriptor Annotations

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