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Chemical ID: 3846808

Chemical ID:

3846808

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCC(=O)N)c3cccnc3

InChi [?]:

InChI=1/C16H15N5OS/c1-11-4-6-13(7-5-11)21-15(12-3-2-8-18-9-12)19-20-16(21)23-10-14(17)22/h2-9H,10H2,1H3,(H2,17,22)

InChi Info:

AuxInfo=1/1/N:1,20,19,3,7,4,6,21,23,14,2,18,5,15,9,12,17,22,10,11,8,16,13/E:(4,5)(6,7)/rA:23nCCCCCCCNCNNCSCCONCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s9;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅N₅OS
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.80681
Area:	518.497
Solvation:	-3.15561
Coulombic:	-42.0282

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	325.389
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.2
LogP (Chemaxon):	1.46

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value