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Chemical ID: 5397816
Chemical ID:
5397816
Name [?]:
N-(2,4-dimethylphenyl)-2-[5-[(2-methoxyphenyl)carbamoylmethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-acetamide
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccccc3OC
InChi [?]:
InChI=1/C22H25N5O3S/c1-14-9-10-16(15(2)11-14)23-20(28)12-19-25-26-22(27(19)3)31-13-21(29)24-17-7-5-6-8-18(17)30-4/h5-11H,12-13H2,1-4H3,(H,23,28)(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,8,18,31,26,27,25,28,3,4,7,12,20,2,6,5,24,29,13,10,21,16,9,23,14,15,17,11,22,30,19/rA:31nCCCCCCCCNCOCCNNCNCSCCONCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N5O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6105 |
Area: | 695.424 |
Solvation: | -5.77505 |
Coulombic: | -58.1115 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 439.532 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.95 |
LogP (Chemaxon): | 2.72 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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