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Chemical ID: 3639998
Chemical ID:
3639998
Name [?]:
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazole
SMILES [?]:
COc1ccc(cc1OC)c2nnc(n2c3ccccc3)SCc4ccc(cc4)Cl
InChi [?]:
InChI=1/C23H20ClN3O2S/c1-28-20-13-10-17(14-21(20)29-2)22-25-26-23(27(22)19-6-4-3-5-7-19)30-15-16-8-11-18(24)12-9-16/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,19,18,20,17,21,25,29,5,26,28,4,7,23,24,6,27,16,3,8,11,14,30,12,13,15,2,9,22/E:(4,5)(6,7)(8,9)(11,12)/rA:30nCOCCCCCCOCCNNCNCCCCCCSCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20ClN3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6164 |
Area: | 662.414 |
Solvation: | -4.94391 |
Coulombic: | -30.1792 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 437.943 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.25 |
LogP (Chemaxon): | 5.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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