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Chemical ID: 6185855

CSc1nnc(n1c2ccc(cc2)Br)CNC(=O)C34CC5CC(C3)CC(C5)C4

Chemical ID:

6185855

Name [?]:

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

SMILES [?]:

CSc1nnc(n1c2ccc(cc2)Br)CNC(=O)C34CC5CC(C3)CC(C5)C4

InChi [?]:

InChI=1/C21H25BrN4OS/c1-28-20-25-24-18(26(20)17-4-2-16(22)3-5-17)12-23-19(27)21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,13-15H,6-12H2,1H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,10,12,9,13,22,25,27,24,20,28,15,23,21,26,11,8,6,17,3,19,14,16,5,4,7,18,2/E:(2,3)(4,5)(6,7,8)(9,10,11)(13,14,15)/rA:28nCSCNNCNCCCCCCBrCNCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s11;s6;s15;s16;d17;s17;s19;s20;s21;s22;s19s23;s23;s25;s21s26;s19s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅BrN₄OS
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0421
Area:	605.894
Solvation:	-2.10529
Coulombic:	-34.9303

Bond Count [?]

All:	32
Single:	26
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	461.42
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.83
LogP (Chemaxon):	4.18

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