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Chemical ID: 5411471
Chemical ID:
5411471
Name [?]:
N-(3-chloro-2-methyl-phenyl)-2-[[5-[(4-methoxyphenyl)carbamoylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1c(cccc1Cl)NC(=O)CSc2nnc(n2C)CC(=O)Nc3ccc(cc3)OC
InChi [?]:
InChI=1/C21H22ClN5O3S/c1-13-16(22)5-4-6-17(13)24-20(29)12-31-21-26-25-18(27(21)2)11-19(28)23-14-7-9-15(30-3)10-8-14/h4-10H,11-12H2,1-3H3,(H,23,28)(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,19,31,5,6,4,25,29,26,28,20,12,2,24,27,7,3,17,21,10,14,8,23,9,16,15,18,22,11,30,13/E:(7,8)(9,10)/rA:31nCCCCCCCClNCOCSCNNCNCCCONCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN5O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6069 |
Area: | 701.39 |
Solvation: | -5.92784 |
Coulombic: | -57.4936 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 459.95 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.13 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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