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Chemical ID: 3849597

Cc1nnc(n1CCc2ccccc2)SCC(=O)Nc3cccc4c3cccc4

Chemical ID:

3849597

Name [?]:

2-[(5-methyl-4-phenethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-naphthyl)acetamide

SMILES [?]:

Cc1nnc(n1CCc2ccccc2)SCC(=O)Nc3cccc4c3cccc4

InChi [?]:

InChI=1/C23H22N4OS/c1-17-25-26-23(27(17)15-14-18-8-3-2-4-9-18)29-16-22(28)24-21-13-7-11-19-10-5-6-12-20(19)21/h2-13H,14-16H2,1H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,12,11,13,28,27,22,10,14,29,23,26,21,8,7,16,2,9,24,25,20,17,5,19,3,4,6,18,15/E:(3,4)(8,9)/rA:29nCCNNCNCCCCCCCCSCCONCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s5;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;d26;s27;s24d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₄OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7852
Area:	642.614
Solvation:	-3.28018
Coulombic:	-34.3822

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	402.513
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.95
LogP (Chemaxon):	4.32

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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