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Chemical ID: 5837336

Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)Nc3cccc4c3cccc4

Chemical ID:

5837336

Name [?]:

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

SMILES [?]:

Cc1cccc(c1)OCc2nnc(n2C)SCC(=O)Nc3cccc4c3cccc4

InChi [?]:

InChI=1/C23H22N4O2S/c1-16-7-5-10-18(13-16)29-14-21-25-26-23(27(21)2)30-15-22(28)24-20-12-6-9-17-8-3-4-11-19(17)20/h3-13H,14-15H2,1-2H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,15,29,28,4,23,3,30,24,5,27,22,7,9,17,2,25,6,26,21,10,18,13,20,11,12,14,19,8,16/rA:30nCCCCCCCOCCNNCNCSCCONCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;d27;s28;s25d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1087
Area:	666.5
Solvation:	-4.55381
Coulombic:	-41.7672

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	418.513
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.92
LogP (Chemaxon):	4.26

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