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Chemical ID: 4881197

Chemical ID:

4881197

Name [?]:

3-(4-ethoxyphenyl)-9-(o-tolyl)-5-thia-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,6,8-triene

SMILES [?]:

CCOc1ccc(cc1)C2=Nn3c(nnc3SC2)c4ccccc4C

InChi [?]:

InChI=1/C19H18N4OS/c1-3-24-15-10-8-14(9-11-15)17-12-25-19-21-20-18(23(19)22-17)16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,2,22,21,23,20,6,8,5,9,18,24,7,4,19,10,13,16,14,15,11,12,3,17/E:(8,9)(10,11)/rA:25nCCOCCCCCCCNNCNNCSCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;d13;s14;s12d15;s16;s10s17;s13;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈N₄OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8342
Area:	543.867
Solvation:	-2.76252
Coulombic:	-21.3837

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	350.439
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.8
LogP (Chemaxon):	3.88

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value