Chemical ID: 3851266

Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)Nc3c(c(c(s3)C)C)C#N
Chemical ID:
3851266
Name [?]:
N-(3-cyano-4,5-dimethyl-2-thienyl)-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)Nc3c(c(c(s3)C)C)C#N
InChi [?]:
InChI=1/C20H21N5O2S2/c1-12-6-5-7-15(8-12)27-10-17-23-24-20(25(17)4)28-11-18(26)22-19-16(9-21)13(2)14(3)29-19/h5-8H,10-11H2,1-4H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,27,26,15,4,3,5,7,28,9,17,2,23,24,6,22,10,18,21,13,29,20,11,12,14,19,8,16,25/rA:29nCCCCCCCOCCNNCNCSCCONCCCCSCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;d21;s22;d23;s21s24;s24;s23;s22;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N5O2S2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.1953
Area:681.068
Solvation:-4.83138
Coulombic:-42.7873
Bond Count [?]
All:31
Single:22
Double:8
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:427.545
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.14
LogP (Chemaxon):3.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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