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Chemical ID: 4509623

Chemical ID:

4509623

Name [?]:

N-allyl-4-(8-methyl-1,5,7-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)-thiazol-2-amine

SMILES [?]:

Cc1c(n2cccnc2n1)c3csc(n3)NCC=C

InChi [?]:

InChI=1/C13H13N5S/c1-3-5-15-13-17-10(8-19-13)11-9(2)16-12-14-6-4-7-18(11)12/h3-4,6-8H,1,5H2,2H3,(H,15,17)

InChi Info:

AuxInfo=1/1/N:19,1,18,6,17,7,5,12,2,11,3,9,14,8,16,10,15,4,13/rA:19nCCCNCCCNCNCCSCNNCCC/rB:s1;d2;s3;s4;d5;s6;d7;s4s8;s2d9;s3;d11;s12;s13;s11d14;s14;s16;s17;d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₅S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.18727
Area:	459.801
Solvation:	-2.30774
Coulombic:	-36.6993

Bond Count [?]

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

Chemical Properties

Molecular Weight:	271.342
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	1.64
LogP (Chemaxon):	2.05

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