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Chemical ID: 4737847

Chemical ID:

4737847

Name [?]:

4-(4-chloro-2-methyl-phenyl)-5-(4-methoxyphenyl)-1,2,4-triazole-3-thiol

SMILES [?]:

Cc1cc(ccc1n2c(nnc2S)c3ccc(cc3)OC)Cl

InChi [?]:

InChI=1/C16H14ClN3OS/c1-10-9-12(17)5-8-14(10)20-15(18-19-16(20)22)11-3-6-13(21-2)7-4-11/h3-9H,1-2H3,(H,19,22)

InChi Info:

AuxInfo=1/1/N:1,21,15,19,5,16,18,6,3,2,14,4,17,7,9,12,22,10,11,8,20,13/E:(3,4)(6,7)/rA:22nCCCCCCCNCNNCSCCCCCCOCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s12;s9;s14;d15;s16;d17;d14s18;s17;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄ClN₃OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.94802
Area:	508.707
Solvation:	-2.76965
Coulombic:	-22.6185

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	331.821
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.02
LogP (Chemaxon):	4.11

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