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Chemical ID: 5384132

Cc1ccc(c(c1)C)OCc2nnc(n2CC=C)SCC(=O)Nc3cccc4c3cccc4

Chemical ID:

5384132

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)C)OCc2nnc(n2CC=C)SCC(=O)Nc3cccc4c3cccc4

InChi [?]:

InChI=1/C26H26N4O2S/c1-4-14-30-24(16-32-23-13-12-18(2)15-19(23)3)28-29-26(30)33-17-25(31)27-22-11-7-9-20-8-5-6-10-21(20)22/h4-13,15H,1,14,16-17H2,2-3H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:18,1,8,17,32,31,26,33,27,30,25,3,4,16,7,10,20,2,6,28,29,24,5,11,21,14,23,12,13,15,22,9,19/rA:33nCCCCCCCCOCCNNCNCCCSCCONCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s14;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;d30;s31;s28d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₄O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2347
Area:	712.371
Solvation:	-4.57453
Coulombic:	-43.3614

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	458.576
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.76
LogP (Chemaxon):	5.47

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value