3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine

C15H21N5O — CID 136837645

IUPAC3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine
SMILESCOc1ccc(C2CCNc3nc(CCCN)nn32)cc1
InChIInChI=1S/C15H21N5O/c1-21-12-6-4-11(5-7-12)13-8-10-17-15-18-14(3-2-9-16)19-20(13)15/h4-7,13H,2-3,8-10,16H2,1H3,(H,17,18,19)
InChIKeyLMFKCOUWVULTBL-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.58
Rot. Bonds5

About 3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine

3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine (PubChem CID 136837645) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine
PubChem CID136837645
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine
SMILESCOc1ccc(C2CCNc3nc(CCCN)nn32)cc1
InChIInChI=1S/C15H21N5O/c1-21-12-6-4-11(5-7-12)13-8-10-17-15-18-14(3-2-9-16)19-20(13)15/h4-7,13H,2-3,8-10,16H2,1H3,(H,17,18,19)
InChIKeyLMFKCOUWVULTBL-UHFFFAOYSA-N
XLogP1.58
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine?
The IUPAC name of 3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine (CID 136837645) is 3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine.
What is the SMILES notation for 3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine?
The canonical SMILES for 3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine is COc1ccc(C2CCNc3nc(CCCN)nn32)cc1.
What is the InChIKey of 3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine?
The InChIKey is LMFKCOUWVULTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-21-12-6-4-11(5-7-12)13-8-10-17-15-18-14(3-2-9-16)19-20(13)15/h4-7,13H,2-3,8-10,16H2,1H3,(H,17,18,19).
What are the key properties of 3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine?
3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine has a molecular weight of 287.37 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-amine is sourced from PubChem (CID 136837645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).