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Chemical ID: 7051949

Chemical ID:

7051949

Name [?]:

4-[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]phenol

SMILES [?]:

c1cc(ccc1c2nc([nH]n2)c3ccncc3)O

InChi [?]:

InChI=1/C13H10N4O/c18-11-3-1-9(2-4-11)12-15-13(17-16-12)10-5-7-14-8-6-10/h1-8,18H,(H,15,16,17)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,13,17,14,16,6,12,3,7,9,15,8,11,10,18/E:(1,2)(3,4)(5,6)(7,8)/rA:18nCCCCCCCNCNNCCCNCCO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s9;s12;d13;s14;d15;d12s16;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₀N₄O
All Atoms:	28
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.62497
Area:	427.504
Solvation:	-3.06262
Coulombic:	-37.5987

Bond Count [?]

All:	20
Single:	12
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	238.245
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	2.49
LogP (Chemaxon):	2.3

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