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Chemical ID: 3847190

Chemical ID:

3847190

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C16H14N4O2S/c1-11-4-6-13(7-5-11)20-15(12-3-2-8-17-9-12)18-19-16(20)23-10-14(21)22/h2-9H,10H2,1H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,20,19,3,7,4,6,21,23,14,2,18,5,15,9,12,22,10,11,8,16,17,13/E:(4,5)(6,7)(21,22)/rA:23nCCCCCCCNCNNCSCCOOCCCCNC/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:	C₁₆H₁₄N₄O₂S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.9124
Area:	516.714
Solvation:	-3.00547
Coulombic:	-43.5331

Bond Count [?]

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

Chemical Properties

Molecular Weight:	326.374
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.93
LogP (Chemaxon):	1.63

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