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Chemical ID: 3843561
Chemical ID:
3843561
Name [?]:
3-benzylsulfanyl-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole
SMILES [?]:
CCn1c(nnc1SCc2ccccc2)c3ccccc3OC
InChi [?]:
InChI=1/C18H19N3OS/c1-3-21-17(15-11-7-8-12-16(15)22-2)19-20-18(21)23-13-14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,13,12,14,18,19,11,15,17,20,9,10,16,21,4,7,5,6,3,22,8/E:(5,6)(9,10)/rA:23nCCNCNNCSCCCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s4;s16;d17;s18;d19;d16s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2557 |
Area: | 539.291 |
Solvation: | -3.22656 |
Coulombic: | -22.6538 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 325.429 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.84 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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