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Chemical ID: 4435766

Chemical ID:

4435766

Name [?]:

4-benzyl-5-(3-pyridyl)-2H-1,2,4-triazole-3-thione

SMILES [?]:

c1ccc(cc1)Cn2c(n[nH]c2=S)c3cccnc3

InChi [?]:

InChI=1/C14H12N4S/c19-14-17-16-13(12-7-4-8-15-9-12)18(14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,19)

InChi Info:

AuxInfo=1/1/N:1,2,6,16,3,5,15,17,19,7,4,14,9,12,18,10,11,8,13/E:(2,3)(5,6)/rA:19nCCCCCCCNCNNCSCCCCNC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8s11;d12;s9;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂N₄S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.71839
Area:	434.481
Solvation:	-2.14364
Coulombic:	-24.8391

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	268.338
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	3.64
LogP (Chemaxon):	3.33

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