Chemical ID: 6405662

CCC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)CCc3ccccc3
Chemical ID:
6405662
Name [?]:
2-[(4-allyl-5-phenethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sec-butylphenyl)-acetamide
SMILES [?]:
CCC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)CCc3ccccc3
InChi [?]:
InChI=1/C25H30N4OS/c1-4-17-29-23(16-11-20-9-7-6-8-10-20)27-28-25(29)31-18-24(30)26-22-14-12-21(13-15-22)19(3)5-2/h4,6-10,12-15,19H,1,5,11,16-18H2,2-3H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:23,1,4,22,2,29,28,30,27,31,25,6,10,7,9,24,21,14,3,26,5,8,19,12,16,11,18,17,20,13,15/E:(7,8)(9,10)(12,13)(14,15)/rA:31cCCCCCCCCCCNCOCSCNNCNCCCCCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;d22;s19;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H30N4OS
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:14.7481
Area:717.838
Solvation:-3.19785
Coulombic:-36.1121
Bond Count [?]
All:33
Single:23
Double:10
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:434.598
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:7.1
LogP (Chemaxon):5.86

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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