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Chemical ID: 5560009

Cc1ccc(cc1C)NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccncc4

Chemical ID:

5560009

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1C)NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccncc4

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,8,23,22,24,21,25,3,4,27,31,28,30,6,19,12,2,7,20,26,5,10,17,14,29,9,16,15,18,11,13/E:(4,5)(6,7)(10,11)(12,13)/rA:31nCCCCCCCCNCOCSCNNCNCCCCCCCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;d21;s22;d23;d20s24;s17;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.6924
Area:	662.047
Solvation:	-3.85878
Coulombic:	-38.4572

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:	5.86
LogP (Chemaxon):	4.7

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