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Chemical ID: 4749821

Chemical ID:

4749821

Name [?]:

5-amino-1-(9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)pyrazole-4-carbonitrile

SMILES [?]:

c1csc2c1c(ncn2)n3c(c(cn3)C#N)N

InChi [?]:

InChI=1/C10H6N6S/c11-3-6-4-15-16(8(6)12)9-7-1-2-17-10(7)14-5-13-9/h1-2,4-5H,12H2

InChi Info:

AuxInfo=1/0/N:1,2,15,13,8,12,5,11,6,4,16,17,7,9,14,10,3/rA:17nCCSCCCNCNNCCCNCNN/rB:d1;s2;s3;s1s4;d5;s6;d7;d4s8;s6;s10;d11;s12;s10d13;s12;t15;s11;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₆N₆S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.95616
Area:	405.671
Solvation:	-2.18563
Coulombic:	-35.8439

Bond Count [?]

All:	19
Single:	12
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	242.261
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	1.21
LogP (Chemaxon):	1.02

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