Chemical ID: 3843561

CCn1c(nnc1SCc2ccccc2)c3ccccc3OC
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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