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Chemical ID: 6579852

Chemical ID:

6579852

Name [?]:

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

SMILES [?]:

Cn1cnn(c1=S)CN2CCN(CC2)c3ccccc3OC

InChi [?]:

InChI=1/C15H21N5OS/c1-17-11-16-20(15(17)22)12-18-7-9-19(10-8-18)13-5-3-4-6-14(13)21-2/h3-6,11H,7-10,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,17,18,16,19,10,14,11,13,3,8,15,20,6,4,2,9,12,5,21,7/E:(7,8)(9,10)/rA:22nCNCNNCSCNCCNCCCCCCCCOC/rB:s1;s2;d3;s4;s2s5;d6;s5;s8;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;d15s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₁N₅OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.33946
Area:	516.758
Solvation:	-4.57949
Coulombic:	-30.9461

Bond Count [?]

All:	24
Single:	19
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	319.426
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.75
LogP (Chemaxon):	2.57

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value