N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine

C14H18N4O — CID 118743033

IUPACN-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine
SMILESc1ccc(CCNCC2Cn3nncc3CO2)cc1
InChIInChI=1S/C14H18N4O/c1-2-4-12(5-3-1)6-7-15-9-14-10-18-13(11-19-14)8-16-17-18/h1-5,8,14-15H,6-7,9-11H2
InChIKeyQHMPJDIZFDTJSC-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.01
Rot. Bonds5

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

N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine (PubChem CID 118743033) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine.

Molecular Properties

Compound NameN-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine
PubChem CID118743033
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC NameN-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine
SMILESc1ccc(CCNCC2Cn3nncc3CO2)cc1
InChIInChI=1S/C14H18N4O/c1-2-4-12(5-3-1)6-7-15-9-14-10-18-13(11-19-14)8-16-17-18/h1-5,8,14-15H,6-7,9-11H2
InChIKeyQHMPJDIZFDTJSC-UHFFFAOYSA-N
XLogP1.01
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(3-fluorophenyl)methyl]methanamine
CID 118739139
1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine
CID 118743057
(+/-)-trans-3-Benzyloxy-4-(1-phenethyl-1h-1,2,3-triazol-4-yl)piperidine
CID 67987394
(2R)-2-[[4-(phenylmethoxymethyl)triazol-1-yl]methyl]morpholine
CID 97197544
N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid
CID 118743032
1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 118743056
trans-7-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-5a,6,7,8,9,9a-hexahydro-4H-pyrido[3,4-b][1,2,3]triazolo[1,5-d][1,4]oxazine
CID 118772183
(2R)-4-[(4-fluorophenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 59587912
(2R,6R)-4-[(4-fluorophenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 67405350
(6R)-6-[(4-phenyltriazol-1-yl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 139093509
(2S,6S)-4-[(4-fluorophenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594861
1-[(6R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 97383636

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine?
The IUPAC name of N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine (CID 118743033) is N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine.
What is the SMILES notation for N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine?
The canonical SMILES for N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine is c1ccc(CCNCC2Cn3nncc3CO2)cc1.
What is the InChIKey of N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine?
The InChIKey is QHMPJDIZFDTJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-2-4-12(5-3-1)6-7-15-9-14-10-18-13(11-19-14)8-16-17-18/h1-5,8,14-15H,6-7,9-11H2.
What are the key properties of N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine?
N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine has a molecular weight of 258.32 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine is sourced from PubChem (CID 118743033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).