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Chemical ID: 7257990

Chemical ID:

7257990

Name [?]:

1-methyl-5-[(2-phenylthiazol-5-yl)methylsulfanyl]tetrazole

SMILES [?]:

Cn1c(nnn1)SCc2cnc(s2)c3ccccc3

InChi [?]:

InChI=1/C12H11N5S2/c1-17-12(14-15-16-17)18-8-10-7-13-11(19-10)9-5-3-2-4-6-9/h2-7H,8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,17,16,18,15,19,10,8,14,9,12,3,11,4,5,6,2,7,13/E:(3,4)(5,6)/rA:19nCNCNNNSCCCNCSCCCCCC/rB:s1;s2;d3;s4;s2d5;s3;s7;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁N₅S₂
All Atoms:	30
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2915
Area:	484.84
Solvation:	-1.82951
Coulombic:	-13.3106

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	289.381
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	0.95
LogP (Chemaxon):	2.72

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