ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5548924

Chemical ID:

5548924

Name [?]:

3-(2-furyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole

SMILES [?]:

c1ccc(cc1)n2c(nnc2SCCOc3ccccc3)c4ccco4

InChi [?]:

InChI=1/C20H17N3O2S/c1-3-8-16(9-4-1)23-19(18-12-7-13-25-18)21-22-20(23)26-15-14-24-17-10-5-2-6-11-17/h1-13H,14-15H2

InChi Info:

AuxInfo=1/0/N:1,19,2,6,18,20,24,3,5,17,21,23,25,14,13,4,16,22,8,11,9,10,7,15,26,12/E:(3,4)(5,6)(8,9)(10,11)/rA:26nCCCCCCNCNNCSCCOCCCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s8;d22;s23;d24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇N₃O₂S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2359
Area:	581.998
Solvation:	-3.31401
Coulombic:	-30.5897

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	363.434
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	5.99
LogP (Chemaxon):	4.26

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