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Chemical ID: 5349551

Chemical ID:

5349551

Name [?]:

2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

SMILES [?]:

Cn1cnn(c1=S)CN2CCN(CC2)c3cccc(c3)Cl

InChi [?]:

InChI=1/C14H18ClN5S/c1-17-10-16-20(14(17)21)11-18-5-7-19(8-6-18)13-4-2-3-12(15)9-13/h2-4,9-10H,5-8,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,17,18,16,10,14,11,13,20,3,8,19,15,6,21,4,2,9,12,5,7/E:(5,6)(7,8)/rA:21nCNCNNCSCNCCNCCCCCCCCCl/rB:s1;s2;d3;s4;s2s5;d6;s5;s8;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;d15s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈ClN₅S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1715
Area:	514.753
Solvation:	-2.69734
Coulombic:	-24.7233

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	323.845
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.45
LogP (Chemaxon):	3.34

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