ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7313925

Chemical ID:

7313925

Name [?]:

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

SMILES [?]:

CCC(C)NC(=O)CSc1nnc(n1CC=C)c2ccncc2

InChi [?]:

InChI=1/C16H21N5OS/c1-4-10-21-15(13-6-8-17-9-7-13)19-20-16(21)23-11-14(22)18-12(3)5-2/h4,6-9,12H,1,5,10-11H2,2-3H3,(H,18,22)

InChi Info:

AuxInfo=1/1/N:17,1,4,16,2,19,23,20,22,15,8,3,18,6,13,10,21,5,12,11,14,7,9/E:(6,7)(8,9)/rA:23cCCCCNCOCSCNNCNCCCCCCNCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s13;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₁N₅OS
All Atoms:	44
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	10.8035
Area:	559.366
Solvation:	-3.18069
Coulombic:	-38.7795

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	331.437
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.57
LogP (Chemaxon):	1.79

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