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Chemical ID: 3848728

CCOc1ccc(cc1)NC(=O)CSc2nnc(n2CCc3ccccc3)c4ccncc4

Chemical ID:

3848728

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)NC(=O)CSc2nnc(n2CCc3ccccc3)c4ccncc4

InChi [?]:

InChI=1/C25H25N5O2S/c1-2-32-22-10-8-21(9-11-22)27-23(31)18-33-25-29-28-24(20-12-15-26-16-13-20)30(25)17-14-19-6-4-3-5-7-19/h3-13,15-16H,2,14,17-18H2,1H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,2,25,24,26,23,27,6,8,5,9,29,33,21,30,32,20,13,22,28,7,4,11,18,15,31,10,17,16,19,12,3,14/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/rA:33nCCOCCCCCCNCOCSCNNCNCCCCCCCCCCCNCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;s21;s22;d23;s24;d25;d22s26;s18;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₅O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8954
Area:	714.682
Solvation:	-4.97164
Coulombic:	-45.4882

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	459.565
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.48
LogP (Chemaxon):	4.1

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