Chemical ID: 5424509

COc1ccc(cc1)OCCSc2[nH]cnn2
Chemical ID:
5424509
Name [?]:
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-4H-1,2,4-triazole
SMILES [?]:
COc1ccc(cc1)OCCSc2[nH]cnn2
InChi [?]:
InChI=1/C11H13N3O2S/c1-15-9-2-4-10(5-3-9)16-6-7-17-11-12-8-13-14-11/h2-5,8H,6-7H2,1H3,(H,12,13,14)
InChi Info:
AuxInfo=1/1/N:1,4,8,5,7,10,11,15,3,6,13,14,16,17,2,9,12/E:(2,3)(4,5)/rA:17nCOCCCCCCOCCSCNCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;d15;d13s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H13N3O2S
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:7.225
Area:449.833
Solvation:-4.02082
Coulombic:-30.3543
Bond Count [?]
All:18
Single:13
Double:5
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:251.306
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.38
LogP (Chemaxon):1.11

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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