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

C13H12N6S — CID 19571332

IUPAC4-[1-(3-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccn(C(C)c2nc3c4ccsc4ncn3n2)n1
InChIInChI=1S/C13H12N6S/c1-8-3-5-18(16-8)9(2)11-15-12-10-4-6-20-13(10)14-7-19(12)17-11/h3-7,9H,1-2H3
InChIKeyBSGAWTZVNLQQOF-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.45
Rot. Bonds2

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

4-[1-(3-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19571332) has the molecular formula C13H12N6S and a molecular weight of 284.35 g/mol. Its IUPAC name is 4-[1-(3-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[1-(3-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19571332
Molecular FormulaC13H12N6S
Molecular Weight284.35 g/mol
Exact Mass284.08
IUPAC Name4-[1-(3-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccn(C(C)c2nc3c4ccsc4ncn3n2)n1
InChIInChI=1S/C13H12N6S/c1-8-3-5-18(16-8)9(2)11-15-12-10-4-6-20-13(10)14-7-19(12)17-11/h3-7,9H,1-2H3
InChIKeyBSGAWTZVNLQQOF-UHFFFAOYSA-N
XLogP2.45
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[1-(3-methylpyrazol-1-yl)ethyl]-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 4-[1-(3-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[1-(3-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19571332) is 4-[1-(3-methylpyrazol-1-yl)ethyl]-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 4-[1-(3-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[1-(3-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1ccn(C(C)c2nc3c4ccsc4ncn3n2)n1.
What is the InChIKey of 4-[1-(3-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is BSGAWTZVNLQQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6S/c1-8-3-5-18(16-8)9(2)11-15-12-10-4-6-20-13(10)14-7-19(12)17-11/h3-7,9H,1-2H3.
What are the key properties of 4-[1-(3-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[1-(3-methylpyrazol-1-yl)ethyl]-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 284.35 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methylpyrazol-1-yl)ethyl]-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 19571332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).