Chemical ID: 4482517

COc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)NC3CCCC3
Chemical ID:
4482517
Name [?]:
2-[[4-allyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentyl-acetamide
SMILES [?]:
COc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)NC3CCCC3
InChi [?]:
InChI=1/C19H24N4O2S/c1-3-12-23-18(14-8-10-16(25-2)11-9-14)21-22-19(23)26-13-17(24)20-15-6-4-5-7-15/h3,8-11,15H,1,4-7,12-13H2,2H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:16,1,15,24,25,23,26,5,7,4,8,14,18,6,22,3,19,9,12,21,10,11,13,20,2,17/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCOCCCCCCCNNCNCCCSCCONCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;s18;d19;s19;s21;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H24N4O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.1891
Area:603.316
Solvation:-3.89379
Coulombic:-42.4652
Bond Count [?]
All:28
Single:21
Double:7
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:372.486
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.75
LogP (Chemaxon):2.82

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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