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Chemical ID: 4489081
Chemical ID:
4489081
Name [?]:
3-methyl-N-[2-[4-methyl-5-[(4-methylthiazol-2-yl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
SMILES [?]:
Cc1cccc(c1)C(=O)NCCc2nnc(n2C)SCC(=O)Nc3nc(cs3)C
InChi [?]:
InChI=1/C19H22N6O2S2/c1-12-5-4-6-14(9-12)17(27)20-8-7-15-23-24-19(25(15)3)29-11-16(26)22-18-21-13(2)10-28-18/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,27)(H,21,22,26)
InChi Info:
AuxInfo=1/1/N:1,29,18,4,3,5,12,11,7,27,20,2,26,6,13,21,8,24,16,10,25,23,14,15,17,22,9,28,19/rA:29nCCCCCCCCONCCCNNCNCSCCONCNCCSC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;d21;s21;s23;d24;s25;d26;s24s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N6O2S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6661 |
Area: | 689.831 |
Solvation: | -4.57965 |
Coulombic: | -57.9325 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 430.549 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.42 |
LogP (Chemaxon): | 2.02 |
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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