1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile

C12H8N6S — CID 26019315

IUPAC1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ncnc3sc4c(c23)CCC4)n1
InChIInChI=1S/C12H8N6S/c13-4-9-16-6-18(17-9)11-10-7-2-1-3-8(7)19-12(10)15-5-14-11/h5-6H,1-3H2
InChIKeyNDNVEUYIPFQNSV-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.63
Rot. Bonds1

About 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile

1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile (PubChem CID 26019315) has the molecular formula C12H8N6S and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile
PubChem CID26019315
Molecular FormulaC12H8N6S
Molecular Weight268.31 g/mol
Exact Mass268.05
IUPAC Name1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ncnc3sc4c(c23)CCC4)n1
InChIInChI=1S/C12H8N6S/c13-4-9-16-6-18(17-9)11-10-7-2-1-3-8(7)19-12(10)15-5-14-11/h5-6H,1-3H2
InChIKeyNDNVEUYIPFQNSV-UHFFFAOYSA-N
XLogP1.63
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile with MolForge

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Related Compounds

methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate
CID 78987214
12-imidazol-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 4884025
2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile
CID 133497842
1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile
CID 133408053
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 133298049
4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile
CID 99784284
4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile
CID 78881863
12-(5-bromo-1,3-dihydroisoindol-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 133471683
12-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 133391291
N,N-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 806289

Frequently Asked Questions

What is the IUPAC name of 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile (CID 26019315) is 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2ncnc3sc4c(c23)CCC4)n1.
What is the InChIKey of 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is NDNVEUYIPFQNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6S/c13-4-9-16-6-18(17-9)11-10-7-2-1-3-8(7)19-12(10)15-5-14-11/h5-6H,1-3H2.
What are the key properties of 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile?
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 268.31 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 26019315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).