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Chemical ID: 7320023
Chemical ID:
7320023
Name [?]:
4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILES [?]:
Cn1c(nnc1SCc2ccc(cc2)C#N)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H15ClN4OS/c1-23-17(11-24-16-8-6-15(19)7-9-16)21-22-18(23)25-12-14-4-2-13(10-20)3-5-14/h2-9H,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,13,10,14,21,23,20,24,15,17,8,12,9,22,19,3,6,25,16,4,5,2,18,7/E:(2,3)(4,5)(6,7)(8,9)/rA:25nCNCNNCSCCCCCCCCNCOCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;t15;s3;s17;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15ClN4OS |
All Atoms: | 40 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7255 |
Area: | 610.27 |
Solvation: | -3.53122 |
Coulombic: | -25.4528 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 370.857 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.53 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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