Chemical ID: 5485823

c1ccc(c(c1)OCc2nnc(n2C3CC3)SCC(=O)Nc4ccc5c(c4)CCC5)Cl
Chemical ID:
5485823
Name [?]:
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-indan-5-yl-acetamide
SMILES [?]:
c1ccc(c(c1)OCc2nnc(n2C3CC3)SCC(=O)Nc4ccc5c(c4)CCC5)Cl
InChi [?]:
InChI=1/C23H23ClN4O2S/c24-19-6-1-2-7-20(19)30-13-21-26-27-23(28(21)18-10-11-18)31-14-22(29)25-17-9-8-15-4-3-5-16(15)12-17/h1-2,6-9,12,18H,3-5,10-11,13-14H2,(H,25,29)
InChi Info:
AuxInfo=1/1/N:2,1,29,30,28,3,6,24,23,15,16,27,8,18,25,26,22,14,4,5,9,19,12,31,21,10,11,13,20,7,17/E:(10,11)/rA:31nCCCCCCOCCNNCNCCCSCCONCCCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;s14s15;s12;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s28;s25s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H23ClN4O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.8319
Area:694.776
Solvation:-4.53746
Coulombic:-41.0289
Bond Count [?]
All:35
Single:26
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:454.973
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.27
LogP (Chemaxon):4.53

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Descriptor Annotations

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