1-[3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(pyridin-2-ylmethyl)methanamine

C16H19N7O — CID 118741116

IUPAC1-[3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(pyridin-2-ylmethyl)methanamine
SMILESCn1cc(-c2nnn3c2COC(CNCc2ccccn2)C3)cn1
InChIInChI=1S/C16H19N7O/c1-22-9-12(6-19-22)16-15-11-24-14(10-23(15)21-20-16)8-17-7-13-4-2-3-5-18-13/h2-6,9,14,17H,7-8,10-11H2,1H3
InChIKeyDZKAJNCDSODZML-UHFFFAOYSA-N
MW325.38 g/mol
LogP0.76
Rot. Bonds5

About 1-[3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(pyridin-2-ylmethyl)methanamine

1-[3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 118741116) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is 1-[3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(pyridin-2-ylmethyl)methanamine
PubChem CID118741116
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name1-[3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(pyridin-2-ylmethyl)methanamine
SMILESCn1cc(-c2nnn3c2COC(CNCc2ccccn2)C3)cn1
InChIInChI=1S/C16H19N7O/c1-22-9-12(6-19-22)16-15-11-24-14(10-23(15)21-20-16)8-17-7-13-4-2-3-5-18-13/h2-6,9,14,17H,7-8,10-11H2,1H3
InChIKeyDZKAJNCDSODZML-UHFFFAOYSA-N
XLogP0.76
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(pyridin-2-ylmethyl)methanamine (CID 118741116) is 1-[3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(pyridin-2-ylmethyl)methanamine is Cn1cc(-c2nnn3c2COC(CNCc2ccccn2)C3)cn1.
What is the InChIKey of 1-[3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is DZKAJNCDSODZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O/c1-22-9-12(6-19-22)16-15-11-24-14(10-23(15)21-20-16)8-17-7-13-4-2-3-5-18-13/h2-6,9,14,17H,7-8,10-11H2,1H3.
What are the key properties of 1-[3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(pyridin-2-ylmethyl)methanamine?
1-[3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 325.38 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylpyrazol-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 118741116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).