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Chemical ID: 4805427

Chemical ID:

4805427

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)c2nnc3n2N=C(CS3)c4ccccc4Cl

InChi [?]:

InChI=1/C17H13ClN4S/c1-11-6-8-12(9-7-11)16-19-20-17-22(16)21-15(10-23-17)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,19,20,18,21,3,7,4,6,15,2,5,17,22,14,8,11,23,9,10,13,12,16/E:(6,7)(8,9)/rA:23nCCCCCCCCNNCNNCCSCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;d13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃ClN₄S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6902
Area:	523.791
Solvation:	-1.40461
Coulombic:	-15.1631

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	340.831
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.08
LogP (Chemaxon):	4.31

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