5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile

C14H12N6S — CID 703726

IUPAC5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile
SMILESCc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CCC3
InChIInChI=1S/C14H12N6S/c1-7-18-13(20-12(16)8(5-15)6-17-20)11-9-3-2-4-10(9)21-14(11)19-7/h6H,2-4,16H2,1H3
InChIKeyJHMAUCXNBWWBFK-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.13
Rot. Bonds1

About 5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile

5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile (PubChem CID 703726) has the molecular formula C14H12N6S and a molecular weight of 296.36 g/mol. Its IUPAC name is 5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile
PubChem CID703726
Molecular FormulaC14H12N6S
Molecular Weight296.36 g/mol
Exact Mass296.08
IUPAC Name5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile
SMILESCc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CCC3
InChIInChI=1S/C14H12N6S/c1-7-18-13(20-12(16)8(5-15)6-17-20)11-9-3-2-4-10(9)21-14(11)19-7/h6H,2-4,16H2,1H3
InChIKeyJHMAUCXNBWWBFK-UHFFFAOYSA-N
XLogP2.13
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile (CID 703726) is 5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile is Cc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CCC3.
What is the InChIKey of 5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile?
The InChIKey is JHMAUCXNBWWBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6S/c1-7-18-13(20-12(16)8(5-15)6-17-20)11-9-3-2-4-10(9)21-14(11)19-7/h6H,2-4,16H2,1H3.
What are the key properties of 5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile?
5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile has a molecular weight of 296.36 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 703726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).