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Chemical ID: 4463498

Cc1ccccc1OCc2nnc(n2c3ccccc3)SCC(=O)c4ccc(cc4)OC

Chemical ID:

4463498

Name [?]:

1-(4-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

SMILES [?]:

Cc1ccccc1OCc2nnc(n2c3ccccc3)SCC(=O)c4ccc(cc4)OC

InChi [?]:

InChI=1/C25H23N3O3S/c1-18-8-6-7-11-23(18)31-16-24-26-27-25(28(24)20-9-4-3-5-10-20)32-17-22(29)19-12-14-21(30-2)15-13-19/h3-15H,16-17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,18,17,19,4,5,3,16,20,6,26,30,27,29,9,22,2,25,15,28,23,7,10,13,11,12,14,24,31,8,21/E:(4,5)(9,10)(12,13)(14,15)/rA:32nCCCCCCCOCCNNCNCCCCCCSCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9315
Area:	701.935
Solvation:	-5.61686
Coulombic:	-36.8612

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	445.535
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.51
LogP (Chemaxon):	4.4

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