ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4745378

Chemical ID:

4745378

Name [?]:

5-methyl-3-(4-phenylthiadiazol-5-yl)-1,2,4-oxadiazole

SMILES [?]:

Cc1nc(no1)c2c(nns2)c3ccccc3

InChi [?]:

InChI=1/C11H8N4OS/c1-7-12-11(14-16-7)10-9(13-15-17-10)8-5-3-2-4-6-8/h2-6H,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,13,17,2,12,8,7,4,3,9,5,10,6,11/E:(3,4)(5,6)/rA:17nCCNCNOCCNNSCCCCCC/rB:s1;d2;s3;d4;s2s5;s4;d7;s8;d9;s7s10;s8;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₈N₄OS
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.29842
Area:	402.857
Solvation:	-1.77302
Coulombic:	-14.0602

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	244.274
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	3.7
LogP (Chemaxon):	1.9

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