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Chemical ID: 5307493

CCC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC)COc3ccccc3

Chemical ID:

5307493

Name [?]:

2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sec-butylphenyl)-acetamide

SMILES [?]:

CCC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2CC)COc3ccccc3

InChi [?]:

InChI=1/C23H28N4O2S/c1-4-17(3)18-11-13-19(14-12-18)24-22(28)16-30-23-26-25-21(27(23)5-2)15-29-20-9-7-6-8-10-20/h6-14,17H,4-5,15-16H2,1-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,22,4,2,21,28,27,29,26,30,6,10,7,9,23,14,3,5,8,25,19,12,16,11,18,17,20,13,24,15/E:(7,8)(9,10)(11,12)(13,14)/rA:30cCCCCCCCCCCNCOCSCNNCNCCCOCCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;s19;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈N₄O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	13.0503
Area:	695.106
Solvation:	-4.32737
Coulombic:	-42.0694

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	424.56
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.61
LogP (Chemaxon):	4.72

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