11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C14H14N6S — CID 19583746

IUPAC11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1cnn(Cc2nc3c4c(C)c(C)sc4ncn3n2)c1
InChIInChI=1S/C14H14N6S/c1-8-4-16-19(5-8)6-11-17-13-12-9(2)10(3)21-14(12)15-7-20(13)18-11/h4-5,7H,6H2,1-3H3
InChIKeyLKLUXJKGGVDBKN-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.51
Rot. Bonds2

About 11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19583746) has the molecular formula C14H14N6S and a molecular weight of 298.38 g/mol. Its IUPAC name is 11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19583746
Molecular FormulaC14H14N6S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Name11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1cnn(Cc2nc3c4c(C)c(C)sc4ncn3n2)c1
InChIInChI=1S/C14H14N6S/c1-8-4-16-19(5-8)6-11-17-13-12-9(2)10(3)21-14(12)15-7-20(13)18-11/h4-5,7H,6H2,1-3H3
InChIKeyLKLUXJKGGVDBKN-UHFFFAOYSA-N
XLogP2.51
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19583746) is 11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1cnn(Cc2nc3c4c(C)c(C)sc4ncn3n2)c1.
What is the InChIKey of 11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is LKLUXJKGGVDBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6S/c1-8-4-16-19(5-8)6-11-17-13-12-9(2)10(3)21-14(12)15-7-20(13)18-11/h4-5,7H,6H2,1-3H3.
What are the key properties of 11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 298.38 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dimethyl-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19583746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).