ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4500873

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)Br)CCNC(=O)c3ccc(cc3)OC

Chemical ID:

4500873

Name [?]:

N-[2-[5-[(4-bromophenyl)carbamoylmethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxy-benzamide

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)Br)CCNC(=O)c3ccc(cc3)OC

InChi [?]:

InChI=1/C21H22BrN5O3S/c1-27-18(11-12-23-20(29)14-3-9-17(30-2)10-4-14)25-26-21(27)31-13-19(28)24-16-7-5-15(22)6-8-16/h3-10H,11-13H2,1-2H3,(H,23,29)(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,31,25,29,14,16,13,17,26,28,19,20,8,24,15,12,27,3,9,22,6,18,21,11,4,5,2,10,23,30,7/E:(3,4)(5,6)(7,8)(9,10)/rA:31nCNCNNCSCCONCCCCCCBrCCNCOCCCCCCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s3;s19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂BrN₅O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5089
Area:	720.094
Solvation:	-5.49343
Coulombic:	-60.1539

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	504.401
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.57
LogP (Chemaxon):	2.66

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