Chemical ID: 4464572

CC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2C)Cc3ccc(cc3)OC
Chemical ID:
4464572
Name [?]:
N-(4-isopropylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2C)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C22H26N4O2S/c1-15(2)17-7-9-18(10-8-17)23-21(27)14-29-22-25-24-20(26(22)3)13-16-5-11-19(28-4)12-6-16/h5-12,15H,13-14H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,3,20,29,23,27,5,9,6,8,24,26,21,13,2,22,4,7,25,18,11,15,10,17,16,19,12,28,14/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:29nCCCCCCCCCNCOCSCNNCNCCCCCCCCOC/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;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H26N4O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.0185
Area:667.479
Solvation:-4.66848
Coulombic:-39.9375
Bond Count [?]
All:31
Single:22
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:410.534
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.66
LogP (Chemaxon):4.07

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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