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Chemical ID: 4494149

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

Chemical ID:

4494149

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C24H20BrN3O2S/c1-17-7-5-6-10-22(17)30-15-23-26-27-24(28(23)20-8-3-2-4-9-20)31-16-21(29)18-11-13-19(25)14-12-18/h2-14H,15-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,18,17,19,4,5,3,16,20,6,26,30,27,29,9,22,2,25,28,15,23,7,10,13,31,11,12,14,24,8,21/E:(3,4)(8,9)(11,12)(13,14)/rA:31nCCCCCCCOCCNNCNCCCCCCSCCOCCCCCCBr/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀BrN₃O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0986
Area:	694.816
Solvation:	-4.27182
Coulombic:	-30.4612

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	494.405
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	7.39
LogP (Chemaxon):	5.44

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