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Chemical ID: 6609071
Chemical ID:
6609071
Name [?]:
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)ethanone
SMILES [?]:
c1cc(ccc1c2nnc(n2N)SCC(=O)c3ccc4c(c3)OCCO4)Cl
InChi [?]:
InChI=1/C18H15ClN4O3S/c19-13-4-1-11(2-5-13)17-21-22-18(23(17)20)27-10-14(24)12-3-6-15-16(9-12)26-8-7-25-15/h1-6,9H,7-8,10,20H2
InChi Info:
AuxInfo=1/0/N:1,5,18,2,4,19,25,24,22,14,6,17,3,15,20,21,7,10,27,12,8,9,11,16,26,23,13/E:(1,2)(4,5)/rA:27nCCCCCCCNNCNNSCCOCCCCCCOCCOCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s11;s10;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s24;s20s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15ClN4O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1957 |
Area: | 607.151 |
Solvation: | -4.98312 |
Coulombic: | -47.4748 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.856 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.42 |
LogP (Chemaxon): | 2.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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