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Chemical ID: 7521692

Cn1c(nnc1SCC(=O)c2ccc(cc2)Br)C(CO)NC(=O)c3ccccc3

Chemical ID:

7521692

Name [?]:

N-[1-[5-[2-(4-bromophenyl)-2-oxo-ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxy-ethyl]benzamide

SMILES [?]:

Cn1c(nnc1SCC(=O)c2ccc(cc2)Br)C(CO)NC(=O)c3ccccc3

InChi [?]:

InChI=1/C20H19BrN4O3S/c1-25-18(16(11-26)22-19(28)14-5-3-2-4-6-14)23-24-20(25)29-12-17(27)13-7-9-15(21)10-8-13/h2-10,16,26H,11-12H2,1H3,(H,22,28)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,25,29,12,16,13,15,19,8,11,24,14,18,9,3,22,6,17,21,4,5,2,20,10,23,7/E:(3,4)(5,6)(7,8)(9,10)/rA:29cCNCNNCSCCOCCCCCCBrCCONCOCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s3;s18;s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉BrN₄O₃S
All Atoms:	48
Heavy Atoms:	29
Chiral Atoms:	None

ZAP Information [?]

Total:	11.7866
Area:	668.157
Solvation:	-4.91733
Coulombic:	-59.9393

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.48
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