4-(3-ethylphenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene

C16H14N4S — CID 91600243

IUPAC4-(3-ethylphenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene
SMILESCCc1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1
InChIInChI=1S/C16H14N4S/c1-3-10-5-4-6-11(7-10)15-19-13-14-12(18-9-20(14)2)8-17-16(13)21-15/h4-9H,3H2,1-2H3
InChIKeyGDFXEZXYAQDLAH-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.81
Rot. Bonds2

About 4-(3-ethylphenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene

4-(3-ethylphenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene (PubChem CID 91600243) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-(3-ethylphenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene.

Molecular Properties

Compound Name4-(3-ethylphenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene
PubChem CID91600243
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name4-(3-ethylphenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene
SMILESCCc1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1
InChIInChI=1S/C16H14N4S/c1-3-10-5-4-6-11(7-10)15-19-13-14-12(18-9-20(14)2)8-17-16(13)21-15/h4-9H,3H2,1-2H3
InChIKeyGDFXEZXYAQDLAH-UHFFFAOYSA-N
XLogP3.81
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylphenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene?
The IUPAC name of 4-(3-ethylphenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene (CID 91600243) is 4-(3-ethylphenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene.
What is the SMILES notation for 4-(3-ethylphenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene?
The canonical SMILES for 4-(3-ethylphenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene is CCc1cccc(-c2nc3c(ncc4ncn(C)c43)s2)c1.
What is the InChIKey of 4-(3-ethylphenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene?
The InChIKey is GDFXEZXYAQDLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-3-10-5-4-6-11(7-10)15-19-13-14-12(18-9-20(14)2)8-17-16(13)21-15/h4-9H,3H2,1-2H3.
What are the key properties of 4-(3-ethylphenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene?
4-(3-ethylphenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene has a molecular weight of 294.38 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylphenyl)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene is sourced from PubChem (CID 91600243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).