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Chemical ID: 5378747
Chemical ID:
5378747
Name [?]:
N-(2,5-dimethylphenyl)-2-[[5-[(2-methoxyphenyl)carbamoylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(c(c1)NC(=O)CSc2nnc(n2C)CC(=O)Nc3ccccc3OC)C
InChi [?]:
InChI=1/C22H25N5O3S/c1-14-9-10-15(2)17(11-14)24-21(29)13-31-22-26-25-19(27(22)3)12-20(28)23-16-7-5-6-8-18(16)30-4/h5-11H,12-13H2,1-4H3,(H,23,28)(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,31,18,30,25,26,24,27,3,4,7,19,11,2,5,23,6,28,16,20,9,13,22,8,15,14,17,21,10,29,12/rA:31nCCCCCCCNCOCSCNNCNCCCONCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N5O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5759 |
Area: | 690.849 |
Solvation: | -5.69531 |
Coulombic: | -58.2708 |
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
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Experimental Annotations
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Descriptor Annotations
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