ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3874530

Chemical ID:

3874530

Name [?]:

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

SMILES [?]:

CCCCn1c(nnc1SCC(=O)Nc2ccccc2C)c3ccncc3

InChi [?]:

InChI=1/C20H23N5OS/c1-3-4-13-25-19(16-9-11-21-12-10-16)23-24-20(25)27-14-18(26)22-17-8-6-5-7-15(17)2/h5-12H,3-4,13-14H2,1-2H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,21,2,3,18,17,19,16,23,27,24,26,4,11,20,22,15,12,6,9,25,14,7,8,5,13,10/E:(9,10)(11,12)/rA:27nCCCCNCNNCSCCONCCCCCCCCCCNCC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s6;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃N₅OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0983
Area:	621.003
Solvation:	-3.42678
Coulombic:	-37.9147

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	381.496
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.86
LogP (Chemaxon):	3.01

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