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

C17H18N6O — CID 118745744

IUPAC1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CNCC2Cn3nnc(-c4ccncc4)c3CO2)nc1
InChIInChI=1S/C17H18N6O/c1-2-6-20-14(3-1)9-19-10-15-11-23-16(12-24-15)17(21-22-23)13-4-7-18-8-5-13/h1-8,15,19H,9-12H2
InChIKeySDTPWBWJQVPKKM-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.42
Rot. Bonds5

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

1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 118745744) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-(3-pyridin-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-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine
PubChem CID118745744
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CNCC2Cn3nnc(-c4ccncc4)c3CO2)nc1
InChIInChI=1S/C17H18N6O/c1-2-6-20-14(3-1)9-19-10-15-11-23-16(12-24-15)17(21-22-23)13-4-7-18-8-5-13/h1-8,15,19H,9-12H2
InChIKeySDTPWBWJQVPKKM-UHFFFAOYSA-N
XLogP1.42
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R,6R)-10-(2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295352
(2R,6R)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-2-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86296201
(2S,6S)-10-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86296794
(2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86297181
(2R,6R)-4-[(4-fluorophenyl)methyl]-10-(3-fluoro-4-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86297183
(2R,6R)-10-(2-fluorophenyl)-4-(pyridin-3-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86297989
(2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86298403
(2S,6S)-4-[(4-fluorophenyl)methyl]-10-pyridin-2-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86298405
(2R,6R)-4-[(4-fluorophenyl)methyl]-10-(5-fluoro-2-pyridinyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 168285428
(2R,6R)-10-(5-fluoro-2-pyridinyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 168276975
1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 118739033
1-(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 118739036

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyridin-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-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine (CID 118745744) is 1-(3-pyridin-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-pyridin-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-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine is c1ccc(CNCC2Cn3nnc(-c4ccncc4)c3CO2)nc1.
What is the InChIKey of 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is SDTPWBWJQVPKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-2-6-20-14(3-1)9-19-10-15-11-23-16(12-24-15)17(21-22-23)13-4-7-18-8-5-13/h1-8,15,19H,9-12H2.
What are the key properties of 1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine?
1-(3-pyridin-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 322.37 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyridin-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 118745744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).