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Chemical ID: 5306635

Cc1ccc(cc1)n2c(nnc2SCC(=O)c3cc(ccc3OC)OC)c4ccco4

Chemical ID:

5306635

Name [?]:

1-(2,5-dimethoxyphenyl)-2-[[5-(2-furyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCC(=O)c3cc(ccc3OC)OC)c4ccco4

InChi [?]:

InChI=1/C23H21N3O4S/c1-15-6-8-16(9-7-15)26-22(21-5-4-12-30-21)24-25-23(26)31-14-19(27)18-13-17(28-2)10-11-20(18)29-3/h4-13H,14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,26,24,29,28,3,7,4,6,20,21,30,18,14,2,5,19,17,15,22,27,9,12,10,11,8,16,25,23,31,13/E:(6,7)(8,9)/rA:31nCCCCCCCNCNNCSCCOCCCCCCOCOCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s23;s19;s25;s9;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.45954
Area:	660.03
Solvation:	-7.04122
Coulombic:	-40.618

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	435.497
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.65
LogP (Chemaxon):	3.6

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