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Chemical ID: 4884548

Chemical ID:

4884548

Name [?]:

4-phenyl-7-(p-tolyl)-2-thia-5,6,8,9-tetrazabicyclo[4.3.0]nona-4,7,9-triene

SMILES [?]:

Cc1ccc(cc1)c2nnc3n2N=C(CS3)c4ccccc4

InChi [?]:

InChI=1/C17H14N4S/c1-12-7-9-14(10-8-12)16-18-19-17-21(16)20-15(11-22-17)13-5-3-2-4-6-13/h2-10H,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,19,21,18,22,3,7,4,6,15,2,17,5,14,8,11,9,10,13,12,16/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCCCCCCCCNNCNNCCSCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;d13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄N₄S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6961
Area:	490.024
Solvation:	-1.55449
Coulombic:	-14.833

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	306.386
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	5.46
LogP (Chemaxon):	3.79

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