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Chemical ID: 3638413
Chemical ID:
3638413
Name [?]:
N-(3-chlorophenyl)-2-[[5-(3-pyridyl)-2H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
c1cc(cc(c1)Cl)NC(=O)CSc2[nH]nc(n2)c3cccnc3
InChi [?]:
InChI=1/C15H12ClN5OS/c16-11-4-1-5-12(7-11)18-13(22)9-23-15-19-14(20-21-15)10-3-2-6-17-8-10/h1-8H,9H2,(H,18,22)(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,20,19,6,2,21,4,23,11,18,5,3,9,16,13,7,22,8,17,15,14,10,12/rA:23nCCCCCCClNCOCSCNNCNCCCCNC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;s13;s14;d15;d13s16;s16;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12ClN5OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6077 |
Area: | 559.094 |
Solvation: | -3.36965 |
Coulombic: | -42.4195 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 345.808 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.79 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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