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Chemical ID: 3848754

Chemical ID:

3848754

Name [?]:

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

SMILES [?]:

C=CCNC(=O)CSc1nnc(n1CCc2ccccc2)c3ccncc3

InChi [?]:

InChI=1/C20H21N5OS/c1-2-11-22-18(26)15-27-20-24-23-19(17-8-12-21-13-9-17)25(20)14-10-16-6-4-3-5-7-16/h2-9,12-13H,1,10-11,14-15H2,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,2,19,18,20,17,21,23,27,15,3,24,26,14,7,16,22,5,12,9,25,4,11,10,13,6,8/E:(4,5)(6,7)(8,9)(12,13)/rA:27nCCCNCOCSCNNCNCCCCCCCCCCCNCC/rB:d1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s12;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁N₅OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9681
Area:	618.901
Solvation:	-3.50447
Coulombic:	-40.122

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	379.48
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.2
LogP (Chemaxon):	2.6

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

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Chemical Mix	Source	External ID	Descriptor	Value