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

C14H12BrN3S — CID 39203312

IUPAC4-(4-bromophenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
SMILESBrc1ccc(-c2cn3c4c(sc3n2)CNCC4)cc1
InChIInChI=1S/C14H12BrN3S/c15-10-3-1-9(2-4-10)11-8-18-12-5-6-16-7-13(12)19-14(18)17-11/h1-4,8,16H,5-7H2
InChIKeyGILANOMETRCBJD-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.47
Rot. Bonds1

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

4-(4-bromophenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene (PubChem CID 39203312) has the molecular formula C14H12BrN3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 4-(4-bromophenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene.

Molecular Properties

Compound Name4-(4-bromophenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
PubChem CID39203312
Molecular FormulaC14H12BrN3S
Molecular Weight334.24 g/mol
Exact Mass332.99
IUPAC Name4-(4-bromophenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
SMILESBrc1ccc(-c2cn3c4c(sc3n2)CNCC4)cc1
InChIInChI=1S/C14H12BrN3S/c15-10-3-1-9(2-4-10)11-8-18-12-5-6-16-7-13(12)19-14(18)17-11/h1-4,8,16H,5-7H2
InChIKeyGILANOMETRCBJD-UHFFFAOYSA-N
XLogP3.47
TPSA29.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The IUPAC name of 4-(4-bromophenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene (CID 39203312) is 4-(4-bromophenyl)-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-bromophenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The canonical SMILES for 4-(4-bromophenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene is Brc1ccc(-c2cn3c4c(sc3n2)CNCC4)cc1.
What is the InChIKey of 4-(4-bromophenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The InChIKey is GILANOMETRCBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S/c15-10-3-1-9(2-4-10)11-8-18-12-5-6-16-7-13(12)19-14(18)17-11/h1-4,8,16H,5-7H2.
What are the key properties of 4-(4-bromophenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
4-(4-bromophenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene has a molecular weight of 334.24 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene is sourced from PubChem (CID 39203312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).