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Chemical ID: 5306759
Chemical ID:
5306759
Name [?]:
2-[[4-allyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)-acetamide
SMILES [?]:
COc1ccc(c(c1)OC)NC(=O)CSc2nnc(n2CC=C)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H21ClN4O3S/c1-4-11-26-20(14-5-7-15(22)8-6-14)24-25-21(26)30-13-19(27)23-17-10-9-16(28-2)12-18(17)29-3/h4-10,12H,1,11,13H2,2-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:23,1,10,22,25,29,26,28,4,5,21,8,14,24,27,3,6,7,12,19,16,30,11,18,17,20,13,2,9,15/E:(5,6)(7,8)/rA:30nCOCCCCCCOCNCOCSCNNCNCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;d22;s19;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21ClN4O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2545 |
Area: | 680.733 |
Solvation: | -4.76381 |
Coulombic: | -50.1474 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 444.935 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.6 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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