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Chemical ID: 5853709

Chemical ID:

5853709

Name [?]:

5-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-2H-1,2,4-triazole-3-thione

SMILES [?]:

CCOc1ccc(cc1)c2n[nH]c(=S)n2c3ccc(cc3)OC

InChi [?]:

InChI=1/C17H17N3O2S/c1-3-22-15-8-4-12(5-9-15)16-18-19-17(23)20(16)13-6-10-14(21-2)11-7-13/h4-11H,3H2,1-2H3,(H,19,23)

InChi Info:

AuxInfo=1/1/N:1,23,2,6,8,17,21,5,9,18,20,7,16,19,4,10,13,11,12,15,22,3,14/E:(4,5)(6,7)(8,9)(10,11)/rA:23nCCOCCCCCCCNNCSNCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;d13;s10s13;s15;s16;d17;s18;d19;d16s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇N₃O₂S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.08013
Area:	520.813
Solvation:	-3.94021
Coulombic:	-34.0637

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	327.402
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.0
LogP (Chemaxon):	4.11

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