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Chemical ID: 7318266
Chemical ID:
7318266
Name [?]:
2-[[5-[(4-chlorophenoxy)methyl]-4-(2-furylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
SMILES [?]:
CCNC(=O)NC(=O)CSc1nnc(n1Cc2ccco2)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H20ClN5O4S/c1-2-21-18(27)22-17(26)12-30-19-24-23-16(25(19)10-15-4-3-9-28-15)11-29-14-7-5-13(20)6-8-14/h3-9H,2,10-12H2,1H3,(H2,21,22,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,19,18,26,28,25,29,20,16,22,9,27,24,17,14,7,4,11,30,3,6,13,12,15,8,5,21,23,10/E:(5,6)(7,8)/rA:30nCCNCONCOCSCNNCNCCCCCOCOCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;s17s20;s14;s22;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20ClN5O4S |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.59427 |
Area: | 682.404 |
Solvation: | -7.46584 |
Coulombic: | -66.4706 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 449.912 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.19 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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