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Chemical ID: 5298174

COc1ccc(cc1)n2c(nnc2SCC(=O)c3ccccc3Cl)c4ccco4

Chemical ID:

5298174

Name [?]:

1-(2-chlorophenyl)-2-[[5-(2-furyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

SMILES [?]:

COc1ccc(cc1)n2c(nnc2SCC(=O)c3ccccc3Cl)c4ccco4

InChi [?]:

InChI=1/C21H16ClN3O3S/c1-27-15-10-8-14(9-11-15)25-20(19-7-4-12-28-19)23-24-21(25)29-13-18(26)16-5-2-3-6-17(16)22/h2-12H,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,21,27,19,22,26,5,7,4,8,28,15,6,3,18,23,16,25,10,13,24,11,12,9,17,2,29,14/E:(8,9)(10,11)/rA:29nCOCCCCCCNCNNCSCCOCCCCCCClCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s10;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆ClN₃O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6078
Area:	630.024
Solvation:	-5.14285
Coulombic:	-35.7879

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	425.889
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.92
LogP (Chemaxon):	3.9

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value