12-thiophen-3-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

C14H13N3S — CID 46843885

IUPAC12-thiophen-3-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
SMILESc1cc(-c2cnc3[nH]c4c(c3c2)CNCC4)cs1
InChIInChI=1S/C14H13N3S/c1-3-15-7-12-11-5-10(9-2-4-18-8-9)6-16-14(11)17-13(1)12/h2,4-6,8,15H,1,3,7H2,(H,16,17)
InChIKeyVAKVDZARARAJMH-UHFFFAOYSA-N
MW255.35 g/mol
LogP2.94
Rot. Bonds1

About 12-thiophen-3-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

12-thiophen-3-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (PubChem CID 46843885) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 12-thiophen-3-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene.

Molecular Properties

Compound Name12-thiophen-3-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
PubChem CID46843885
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name12-thiophen-3-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
SMILESc1cc(-c2cnc3[nH]c4c(c3c2)CNCC4)cs1
InChIInChI=1S/C14H13N3S/c1-3-15-7-12-11-5-10(9-2-4-18-8-9)6-16-14(11)17-13(1)12/h2,4-6,8,15H,1,3,7H2,(H,16,17)
InChIKeyVAKVDZARARAJMH-UHFFFAOYSA-N
XLogP2.94
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-thiophen-3-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
The IUPAC name of 12-thiophen-3-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (CID 46843885) is 12-thiophen-3-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene.
What is the SMILES notation for 12-thiophen-3-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
The canonical SMILES for 12-thiophen-3-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is c1cc(-c2cnc3[nH]c4c(c3c2)CNCC4)cs1.
What is the InChIKey of 12-thiophen-3-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
The InChIKey is VAKVDZARARAJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-3-15-7-12-11-5-10(9-2-4-18-8-9)6-16-14(11)17-13(1)12/h2,4-6,8,15H,1,3,7H2,(H,16,17).
What are the key properties of 12-thiophen-3-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
12-thiophen-3-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene has a molecular weight of 255.35 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-thiophen-3-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is sourced from PubChem (CID 46843885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).