ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6185858

CCCSc1nnc(n1c2ccc(cc2)Br)CNC(=O)C34CC5CC(C3)CC(C5)C4

Chemical ID:

6185858

Name [?]:

N-[[4-(4-bromophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

SMILES [?]:

CCCSc1nnc(n1c2ccc(cc2)Br)CNC(=O)C34CC5CC(C3)CC(C5)C4

InChi [?]:

InChI=1/C23H29BrN4OS/c1-2-7-30-22-27-26-20(28(22)19-5-3-18(24)4-6-19)14-25-21(29)23-11-15-8-16(12-23)10-17(9-15)13-23/h3-6,15-17H,2,7-14H2,1H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,2,12,14,11,15,3,24,27,29,26,22,30,17,25,23,28,13,10,8,19,5,21,16,18,7,6,9,20,4/E:(3,4)(5,6)(8,9,10)(11,12,13)(15,16,17)/rA:30nCCCSCNNCNCCCCCCBrCNCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s9;s10;d11;s12;d13;d10s14;s13;s8;s17;s18;d19;s19;s21;s22;s23;s24;s21s25;s25;s27;s23s28;s21s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₉BrN₄OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	14.3724
Area:	659.028
Solvation:	-2.10325
Coulombic:	-35.7063

Bond Count [?]

All:	34
Single:	28
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	489.473
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.55
LogP (Chemaxon):	4.88

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