5-(4-bromophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C15H14BrN5S — CID 662581

IUPAC5-(4-bromophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESNc1nc2n(n1)C(c1cccs1)CC(c1ccc(Br)cc1)N2
InChIInChI=1S/C15H14BrN5S/c16-10-5-3-9(4-6-10)11-8-12(13-2-1-7-22-13)21-15(18-11)19-14(17)20-21/h1-7,11-12H,8H2,(H3,17,18,19,20)
InChIKeyLQIHLRIYPKSCNX-UHFFFAOYSA-N
MW376.28 g/mol
LogP3.83
Rot. Bonds2

About 5-(4-bromophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

5-(4-bromophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 662581) has the molecular formula C15H14BrN5S and a molecular weight of 376.28 g/mol. Its IUPAC name is 5-(4-bromophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-bromophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID662581
Molecular FormulaC15H14BrN5S
Molecular Weight376.28 g/mol
Exact Mass375.02
IUPAC Name5-(4-bromophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESNc1nc2n(n1)C(c1cccs1)CC(c1ccc(Br)cc1)N2
InChIInChI=1S/C15H14BrN5S/c16-10-5-3-9(4-6-10)11-8-12(13-2-1-7-22-13)21-15(18-11)19-14(17)20-21/h1-7,11-12H,8H2,(H3,17,18,19,20)
InChIKeyLQIHLRIYPKSCNX-UHFFFAOYSA-N
XLogP3.83
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 5-(4-bromophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 662581) is 5-(4-bromophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 5-(4-bromophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 5-(4-bromophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is Nc1nc2n(n1)C(c1cccs1)CC(c1ccc(Br)cc1)N2.
What is the InChIKey of 5-(4-bromophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is LQIHLRIYPKSCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5S/c16-10-5-3-9(4-6-10)11-8-12(13-2-1-7-22-13)21-15(18-11)19-14(17)20-21/h1-7,11-12H,8H2,(H3,17,18,19,20).
What are the key properties of 5-(4-bromophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
5-(4-bromophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 376.28 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 662581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).