Chemical ID: 3851223

CCOC(=O)CSc1nnc(n1C)COc2ccccc2
Chemical ID:
3851223
Name [?]:
ethyl 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
CCOC(=O)CSc1nnc(n1C)COc2ccccc2
InChi [?]:
InChI=1/C14H17N3O3S/c1-3-19-13(18)10-21-14-16-15-12(17(14)2)9-20-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,19,18,20,17,21,14,6,16,11,4,8,10,9,12,5,3,15,7/E:(5,6)(7,8)/rA:21nCCOCOCSCNNCNCCOCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;s11;s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H17N3O3S
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:9.37843
Area:532.927
Solvation:-3.94473
Coulombic:-38.5217
Bond Count [?]
All:22
Single:16
Double:6
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:307.369
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.6
LogP (Chemaxon):1.62

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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