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Chemical ID: 7452316
Chemical ID:
7452316
Name [?]:
4-ethyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
SMILES [?]:
CCn1c(nnc1SCc2ccc(cc2)N(=O)=O)COc3ccccc3
InChi [?]:
InChI=1/C18H18N4O3S/c1-2-21-17(12-25-16-6-4-3-5-7-16)19-20-18(21)26-13-14-8-10-15(11-9-14)22(23)24/h3-11H,2,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,24,23,25,22,26,11,15,12,14,19,9,10,13,21,4,7,5,6,3,16,17,18,20,8/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:22.5/rA:26nCCNCNNCSCCCCCCCNOOCOCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;d16;s4;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4O3S |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.64672 |
Area: | 602.077 |
Solvation: | -8.4052 |
Coulombic: | -34.0096 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 370.427 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.5 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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