Chemical ID: 3933667

CC(C)c1nnc(n1C)SCC(=O)Nc2ccccc2Cl
Chemical ID:
3933667
Name [?]:
N-(2-chlorophenyl)-2-[(5-isopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
CC(C)c1nnc(n1C)SCC(=O)Nc2ccccc2Cl
InChi [?]:
InChI=1/C14H17ClN4OS/c1-9(2)13-17-18-14(19(13)3)21-8-12(20)16-11-7-5-4-6-10(11)15/h4-7,9H,8H2,1-3H3,(H,16,20)
InChi Info:
AuxInfo=1/1/N:1,3,9,18,17,19,16,11,2,20,15,12,4,7,21,14,5,6,8,13,10/E:(1,2)/rA:21nCCCCNNCNCSCCONCCCCCCCl/rB:s1;s2;s2;d4;s5;d6;s4s7;s8;s7;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H17ClN4OS
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:10.8488
Area:534.323
Solvation:-2.50925
Coulombic:-33.1513
Bond Count [?]
All:22
Single:16
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:324.83
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.98
LogP (Chemaxon):2.34

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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