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Chemical ID: 5371325

Cc1ccc(c(c1)C)OCc2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3)Br

Chemical ID:

5371325

Name [?]:

2-[[4-allyl-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)-acetamide

SMILES [?]:

Cc1ccc(c(c1)C)OCc2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3)Br

InChi [?]:

InChI=1/C22H23BrN4O2S/c1-4-11-27-20(13-29-19-10-5-15(2)12-16(19)3)25-26-22(27)30-14-21(28)24-18-8-6-17(23)7-9-18/h4-10,12H,1,11,13-14H2,2-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:18,1,8,17,3,26,28,25,29,4,16,7,10,20,2,6,27,24,5,11,21,14,30,23,12,13,15,22,9,19/E:(6,7)(8,9)/rA:30nCCCCCCCCOCCNNCNCCCSCCONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s14;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃BrN₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8836
Area:	688.478
Solvation:	-4.3283
Coulombic:	-42.1436

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	487.414
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.29
LogP (Chemaxon):	5.26

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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