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Chemical ID: 6590464
Chemical ID:
6590464
Name [?]:
1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
COCCn1c(nnc1SCC(=O)c2ccc(cc2)Cl)c3ccncc3
InChi [?]:
InChI=1/C18H17ClN4O2S/c1-25-11-10-23-17(14-6-8-20-9-7-14)21-22-18(23)26-12-16(24)13-2-4-15(19)5-3-13/h2-9H,10-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,19,16,18,22,26,23,25,4,3,11,14,21,17,12,6,9,20,24,7,8,5,13,2,10/E:(2,3)(4,5)(6,7)(8,9)/rA:26nCOCCNCNNCSCCOCCCCCCClCCCNCC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s6;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17ClN4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8017 |
Area: | 617.91 |
Solvation: | -4.64608 |
Coulombic: | -33.5442 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 388.872 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.3 |
LogP (Chemaxon): | 2.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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