ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6623039

C=CCn1c(nnc1SCC(=O)Nc2ccccc2)c3ccc(cc3)Br

Chemical ID:

6623039

Name [?]:

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

SMILES [?]:

C=CCn1c(nnc1SCC(=O)Nc2ccccc2)c3ccc(cc3)Br

InChi [?]:

InChI=1/C19H17BrN4OS/c1-2-12-24-18(14-8-10-15(20)11-9-14)22-23-19(24)26-13-17(25)21-16-6-4-3-5-7-16/h2-11H,1,12-13H2,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,2,17,16,18,15,19,21,25,22,24,3,10,20,23,14,11,5,8,26,13,6,7,4,12,9/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCCNCNNCSCCONCCCCCCCCCCCCBr/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s5;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇BrN₄OS
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0769
Area:	596.961
Solvation:	-2.84713
Coulombic:	-36.0789

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	429.335
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.94
LogP (Chemaxon):	4.83

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