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Chemical ID: 7296676
Chemical ID:
7296676
Name [?]:
4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzamide
SMILES [?]:
COCCCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)N)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H22ClN5O3S/c1-30-12-2-11-27-20(15-3-7-16(22)8-4-15)25-26-21(27)31-13-18(28)24-17-9-5-14(6-10-17)19(23)29/h3-10H,2,11-13H2,1H3,(H2,23,29)(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,4,26,30,18,20,27,29,17,21,5,3,12,19,25,28,16,13,22,7,10,31,24,15,8,9,6,14,23,2,11/E:(3,4)(5,6)(7,8)(9,10)/rA:31nCOCCCNCNNCSCCONCCCCCCCONCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;s6d9;s10;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s7;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN5O3S |
All Atoms: | 53 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1014 |
Area: | 713.471 |
Solvation: | -5.73538 |
Coulombic: | -66.6617 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 459.95 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 4.21 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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