Chemical ID: 4467158

CC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2C)Cc3ccccc3
Chemical ID:
4467158
Name [?]:
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-isopropylphenyl)-acetamide
SMILES [?]:
CC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2C)Cc3ccccc3
InChi [?]:
InChI=1/C21H24N4OS/c1-15(2)17-9-11-18(12-10-17)22-20(26)14-27-21-24-23-19(25(21)3)13-16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,3,20,25,24,26,23,27,5,9,6,8,21,13,2,22,4,7,18,11,15,10,17,16,19,12,14/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:27nCCCCCCCCCNCOCSCNNCNCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s18;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N4OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.4739
Area:627.993
Solvation:-3.22597
Coulombic:-33.7892
Bond Count [?]
All:29
Single:20
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:380.508
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.75
LogP (Chemaxon):4.33

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Descriptor Annotations

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