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Chemical ID: 4461920
Chemical ID:
4461920
Name [?]:
3-benzyl-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILES [?]:
CCn1c(nnc1SCc2ccc(cc2)[N+](=O)[O-])Cc3ccccc3
InChi [?]:
InChI=1/C18H18N4O2S/c1-2-21-17(12-14-6-4-3-5-7-14)19-20-18(21)25-13-15-8-10-16(11-9-15)22(23)24/h3-11H,2,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,23,22,24,21,25,11,15,12,14,19,9,20,10,13,4,7,5,6,3,16,17,18,8/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:22.5/rA:25nCCNCNNCSCCCCCCCN+OO-CCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s4;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.17728 |
Area: | 580.469 |
Solvation: | -7.33444 |
Coulombic: | -26.3435 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.427 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.51 |
LogP (Chemaxon): | 4.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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