3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile

C15H17N5O — CID 97469231

IUPAC3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile
SMILESCc1nnn2c1CO[C@H](CNCc1cccc(C#N)c1)C2
InChIInChI=1S/C15H17N5O/c1-11-15-10-21-14(9-20(15)19-18-11)8-17-7-13-4-2-3-12(5-13)6-16/h2-5,14,17H,7-10H2,1H3/t14-/m1/s1
InChIKeyWDXWRPJWSMCGDO-CQSZACIVSA-N
MW283.33 g/mol
LogP1.15
Rot. Bonds4

About 3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile

3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile (PubChem CID 97469231) has the molecular formula C15H17N5O and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile
PubChem CID97469231
Molecular FormulaC15H17N5O
Molecular Weight283.33 g/mol
Exact Mass283.14
IUPAC Name3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile
SMILESCc1nnn2c1CO[C@H](CNCc1cccc(C#N)c1)C2
InChIInChI=1S/C15H17N5O/c1-11-15-10-21-14(9-20(15)19-18-11)8-17-7-13-4-2-3-12(5-13)6-16/h2-5,14,17H,7-10H2,1H3/t14-/m1/s1
InChIKeyWDXWRPJWSMCGDO-CQSZACIVSA-N
XLogP1.15
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile with MolForge

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Related Compounds

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CID 64535519
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CID 126837996
3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile
CID 54893348
3-[[[(2R)-4-cyclopropylmorpholin-2-yl]methylamino]methyl]benzonitrile
CID 95322212
2-ethyl-N-[(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]butan-1-amine
CID 131655515
3-[[(4-benzylmorpholin-2-yl)methylamino]methyl]benzonitrile
CID 56810364
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
CID 118745259
3-[[(2-ethyloxolan-3-yl)methylamino]methyl]benzonitrile
CID 114105210
1-[(6S)-3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 97383706
1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine
CID 97391317
3-[[(3-methylcyclopentyl)methylamino]methyl]benzonitrile
CID 107411828

Frequently Asked Questions

What is the IUPAC name of 3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile (CID 97469231) is 3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile is Cc1nnn2c1CO[C@H](CNCc1cccc(C#N)c1)C2.
What is the InChIKey of 3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile?
The InChIKey is WDXWRPJWSMCGDO-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17N5O/c1-11-15-10-21-14(9-20(15)19-18-11)8-17-7-13-4-2-3-12(5-13)6-16/h2-5,14,17H,7-10H2,1H3/t14-/m1/s1.
What are the key properties of 3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile?
3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile has a molecular weight of 283.33 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(6R)-3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 97469231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).