ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6491104

Chemical ID:

6491104

Name [?]:

1-(5-methyl-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-3-yl)-1,2,4-triazole-3,5-diamine

SMILES [?]:

Cc1cc(nn2c1nnc2)n3c(nc(n3)N)N

InChi [?]:

InChI=1/C8H9N9/c1-4-2-5(14-16-3-11-13-6(4)16)17-8(10)12-7(9)15-17/h2-3H,1H3,(H4,9,10,12,15)

InChi Info:

AuxInfo=1/1/N:1,3,10,2,4,7,14,12,16,17,9,13,8,5,15,6,11/rA:17nCCCCNNCNNCNCNCNNN/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s4;s11;d12;s13;s11d14;s14;s12;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₈H₉N₉
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.78736
Area:	393.088
Solvation:	-2.03985
Coulombic:	-55.7935

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	231.218
H-Bond Donors:	4
H-Bond Acceptors:	2
XLogP:	0.33
LogP (Chemaxon):	-0.07

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