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Chemical ID: 7531944

CCOc1ccc(cc1)NC(=O)CSc2nnc(n2C)CCNC(=O)c3ccc(cc3)Br

Chemical ID:

7531944

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)NC(=O)CSc2nnc(n2C)CCNC(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C22H24BrN5O3S/c1-3-31-18-10-8-17(9-11-18)25-20(29)14-32-22-27-26-19(28(22)2)12-13-24-21(30)15-4-6-16(23)7-5-15/h4-11H,3,12-14H2,1-2H3,(H,24,30)(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,20,2,27,31,28,30,6,8,5,9,21,22,13,26,29,7,4,18,11,24,15,32,23,10,17,16,19,12,25,3,14/E:(4,5)(6,7)(8,9)(10,11)/rA:32nCCOCCCCCCNCOCSCNNCNCCCNCOCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s18;s21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄BrN₅O₃S
All Atoms:	56
Heavy Atoms:	32
Chiral Atoms:	None

ZAP Information [?]

Total:	13.3947
Area:	750.048
Solvation:	-5.35646
Coulombic:	-60.5028

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	12
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.0
LogP (Chemaxon):	None

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