4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene

C17H19N3S — CID 39200779

IUPAC4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
SMILESCC(C)c1ccc(-c2cn3c4c(sc3n2)CNCC4)cc1
InChIInChI=1S/C17H19N3S/c1-11(2)12-3-5-13(6-4-12)14-10-20-15-7-8-18-9-16(15)21-17(20)19-14/h3-6,10-11,18H,7-9H2,1-2H3
InChIKeyBRIUBYTVEXZBDQ-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.83
Rot. Bonds2

About 4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene

4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene (PubChem CID 39200779) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
PubChem CID39200779
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
SMILESCC(C)c1ccc(-c2cn3c4c(sc3n2)CNCC4)cc1
InChIInChI=1S/C17H19N3S/c1-11(2)12-3-5-13(6-4-12)14-10-20-15-7-8-18-9-16(15)21-17(20)19-14/h3-6,10-11,18H,7-9H2,1-2H3
InChIKeyBRIUBYTVEXZBDQ-UHFFFAOYSA-N
XLogP3.83
TPSA29.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The IUPAC name of 4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene (CID 39200779) is 4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The canonical SMILES for 4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene is CC(C)c1ccc(-c2cn3c4c(sc3n2)CNCC4)cc1.
What is the InChIKey of 4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The InChIKey is BRIUBYTVEXZBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-11(2)12-3-5-13(6-4-12)14-10-20-15-7-8-18-9-16(15)21-17(20)19-14/h3-6,10-11,18H,7-9H2,1-2H3.
What are the key properties of 4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene has a molecular weight of 297.43 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene is sourced from PubChem (CID 39200779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).