Chemical ID: 3845432

c1ccc(cc1)Cc2nnc(n2Cc3ccccc3)SCC(=O)Nc4ccc(cc4)Cl
Chemical ID:
3845432
Name [?]:
N-(4-chlorophenyl)-2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
c1ccc(cc1)Cc2nnc(n2Cc3ccccc3)SCC(=O)Nc4ccc(cc4)Cl
InChi [?]:
InChI=1/C24H21ClN4OS/c25-20-11-13-21(14-12-20)26-23(30)17-31-24-28-27-22(15-18-7-3-1-4-8-18)29(24)16-19-9-5-2-6-10-19/h1-14H,15-17H2,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,17,2,6,16,18,3,5,15,19,27,29,26,30,7,13,21,4,14,28,25,8,22,11,31,24,9,10,12,23,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:31nCCCCCCCCNNCNCCCCCCCSCCONCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s8s11;s12;s13;s14;d15;s16;d17;d14s18;s11;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H21ClN4OS
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:13.6469
Area:685.556
Solvation:-3.49203
Coulombic:-35.4099
Bond Count [?]
All:34
Single:22
Double:12
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:448.969
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.67
LogP (Chemaxon):5.43

Name Annotations

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Descriptor Annotations

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