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Chemical ID: 5454048

c1ccc(cc1)N(CCC#N)C(=O)CSc2nnc(n2C3CCCCC3)c4ccc(cc4)Br

Chemical ID:

5454048

Name [?]:

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

SMILES [?]:

c1ccc(cc1)N(CCC#N)C(=O)CSc2nnc(n2C3CCCCC3)c4ccc(cc4)Br

InChi [?]:

InChI=1/C25H26BrN5OS/c26-20-14-12-19(13-15-20)24-28-29-25(31(24)22-10-5-2-6-11-22)33-18-23(32)30(17-7-16-27)21-8-3-1-4-9-21/h1,3-4,8-9,12-15,22H,2,5-7,10-11,17-18H2

InChi Info:

AuxInfo=1/0/N:1,24,2,6,23,25,9,3,5,22,26,28,32,29,31,10,8,14,27,30,4,21,12,19,16,33,11,18,17,7,20,13,15/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:33nCCCCCCNCCCNCOCSCNNCNCCCCCCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;t10;s7;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;s22;s23;s24;s21s25;s19;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₆BrN₅OS
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4326
Area:	729.696
Solvation:	-3.80977
Coulombic:	-32.5269

Bond Count [?]

All:	36
Single:	26
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	524.477
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.95
LogP (Chemaxon):	5.5

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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