Chemical ID: 4887002

CC(C)Oc1cccc(c1)c2nnc(n2N)SCC(=O)Nc3ccc(cc3)NC(=O)C
Chemical ID:
4887002
Name [?]:
N-[4-[2-[[4-amino-5-(3-isopropoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminophenyl]acetamide
SMILES [?]:
CC(C)Oc1cccc(c1)c2nnc(n2N)SCC(=O)Nc3ccc(cc3)NC(=O)C
InChi [?]:
InChI=1/C21H24N6O3S/c1-13(2)30-18-6-4-5-15(11-18)20-25-26-21(27(20)22)31-12-19(29)24-17-9-7-16(8-10-17)23-14(3)28/h4-11,13H,12,22H2,1-3H3,(H,23,28)(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,3,31,7,8,6,24,26,23,27,10,18,2,29,9,25,22,5,19,11,14,16,28,21,12,13,15,30,20,4,17/E:(1,2)(7,8)(9,10)/rA:31nCCCOCCCCCCCNNCNNSCCONCCCCCCNCOC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s9;d11;s12;d13;s11s14;s15;s14;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;s28;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N6O3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.5732
Area:695.406
Solvation:-5.81189
Coulombic:-68.6997
Bond Count [?]
All:33
Single:23
Double:10
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:440.52
H-Bond Donors:4
H-Bond Acceptors:6
XLogP:2.22
LogP (Chemaxon):2.34

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Descriptor Annotations

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