ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7531093

Chemical ID:

7531093

Name [?]:

5-(4-isobutoxyphenyl)-4-phenyl-1,2,4-triazole-3-thiol

SMILES [?]:

CC(C)COc1ccc(cc1)c2nnc(n2c3ccccc3)S

InChi [?]:

InChI=1/C18H19N3OS/c1-13(2)12-22-16-10-8-14(9-11-16)17-19-20-18(23)21(17)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,20,23)

InChi Info:

AuxInfo=1/1/N:1,3,20,19,21,18,22,8,10,7,11,4,2,9,17,6,12,15,13,14,16,5,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:23nCCCCOCCCCCCCNNCNCCCCCCS/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉N₃OS
All Atoms:	42
Heavy Atoms:	23
Chiral Atoms:	None

ZAP Information [?]

Total:	10.6906
Area:	531.838
Solvation:	-2.60535
Coulombic:	-23.8151

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	6.25
LogP (Chemaxon):	None

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