Chemical ID: 5425540

COc1ccccc1OCc2nnc(n2CC=C)SCC(=O)c3ccccc3
Chemical ID:
5425540
Name [?]:
2-[[4-allyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone
SMILES [?]:
COc1ccccc1OCc2nnc(n2CC=C)SCC(=O)c3ccccc3
InChi [?]:
InChI=1/C21H21N3O3S/c1-3-13-24-20(14-27-19-12-8-7-11-18(19)26-2)22-23-21(24)28-15-17(25)16-9-5-4-6-10-16/h3-12H,1,13-15H2,2H3
InChi Info:
AuxInfo=1/0/N:18,1,17,26,25,27,5,6,24,28,4,7,16,10,20,23,21,3,8,11,14,12,13,15,22,2,9,19/E:(5,6)(9,10)/rA:28nCOCCCCCCOCCNNCNCCCSCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s14;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21N3O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.32819
Area:631.866
Solvation:-6.46846
Coulombic:-37.4126
Bond Count [?]
All:30
Single:20
Double:10
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:395.476
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.06
LogP (Chemaxon):3.26

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Descriptor Annotations

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