ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5561120

Cc1cccc(c1NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccncc4)C

Chemical ID:

5561120

Name [?]:

2-[[4-benzyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)-acetamide

SMILES [?]:

Cc1cccc(c1NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccncc4)C

InChi [?]:

InChI=1/C24H23N5OS/c1-17-7-6-8-18(2)22(17)26-21(30)16-31-24-28-27-23(20-11-13-25-14-12-20)29(24)15-19-9-4-3-5-10-19/h3-14H,15-16H2,1-2H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,31,22,21,23,4,3,5,20,24,26,30,27,29,18,11,2,6,19,25,9,7,16,13,28,8,15,14,17,10,12/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(17,18)/rA:31nCCCCCCCNCOCSCNNCNCCCCCCCCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;d20;s21;d22;d19s23;s16;s25;d26;s27;d28;d25s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₅OS
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4211
Area:	656.803
Solvation:	-3.99897
Coulombic:	-38.4031

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	429.539
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.44
LogP (Chemaxon):	3.4

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