ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7317838

Cc1ccc(cc1)n2c(nnc2SCc3ccc(o3)C(=O)OC)c4ccccc4

Chemical ID:

7317838

Name [?]:

methyl 5-[[5-phenyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCc3ccc(o3)C(=O)OC)c4ccccc4

InChi [?]:

InChI=1/C22H19N3O3S/c1-15-8-10-17(11-9-15)25-20(16-6-4-3-5-7-16)23-24-22(25)29-14-18-12-13-19(28-18)21(26)27-2/h3-13H,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,23,27,26,28,25,29,3,7,4,6,16,17,14,2,24,5,15,18,9,20,12,10,11,8,21,22,19,13/E:(4,5)(6,7)(8,9)(10,11)/rA:29nCCCCCCCNCNNCSCCCCCOCOOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s16;d17;s15s18;s18;d20;s20;s22;s9;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉N₃O₃S
All Atoms:	48
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.589
Area:	636.784
Solvation:	-3.33063
Coulombic:	-43.2225

Bond Count [?]

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

Chemical Properties

Molecular Weight:	405.471
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.15
LogP (Chemaxon):	4.2

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