ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4456403

Chemical ID:

4456403

Name [?]:

2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2nccs2)c3ccc(cc3)Br

InChi [?]:

InChI=1/C15H14BrN5OS2/c1-2-21-13(10-3-5-11(16)6-4-10)19-20-15(21)24-9-12(22)18-14-17-7-8-23-14/h3-8H,2,9H2,1H3,(H,17,18,22)

InChi Info:

AuxInfo=1/1/N:1,2,19,23,20,22,15,16,9,18,21,10,4,13,7,24,14,12,5,6,3,11,17,8/E:(3,4)(5,6)/rA:24nCCNCNNCSCCONCNCCSCCCCCCBr/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s4;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₄BrN₅OS₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8699
Area:	582.305
Solvation:	-3.68769
Coulombic:	-37.648

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	424.341
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.32
LogP (Chemaxon):	3.69

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value