4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine

C17H17N5O — CID 134589998

IUPAC4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESCN1CCOc2cc(Nc3ncn(-c4ccccc4)n3)ccc21
InChIInChI=1S/C17H17N5O/c1-21-9-10-23-16-11-13(7-8-15(16)21)19-17-18-12-22(20-17)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,19,20)
InChIKeyMCVNTVQUTFXSGE-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.84
Rot. Bonds3

About 4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine

4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine (PubChem CID 134589998) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine
PubChem CID134589998
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESCN1CCOc2cc(Nc3ncn(-c4ccccc4)n3)ccc21
InChIInChI=1S/C17H17N5O/c1-21-9-10-23-16-11-13(7-8-15(16)21)19-17-18-12-22(20-17)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,19,20)
InChIKeyMCVNTVQUTFXSGE-UHFFFAOYSA-N
XLogP2.84
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine?
The IUPAC name of 4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine (CID 134589998) is 4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine.
What is the SMILES notation for 4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine?
The canonical SMILES for 4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine is CN1CCOc2cc(Nc3ncn(-c4ccccc4)n3)ccc21.
What is the InChIKey of 4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine?
The InChIKey is MCVNTVQUTFXSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-21-9-10-23-16-11-13(7-8-15(16)21)19-17-18-12-22(20-17)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,19,20).
What are the key properties of 4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine?
4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine has a molecular weight of 307.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(1-phenyl-1,2,4-triazol-3-yl)-2,3-dihydro-1,4-benzoxazin-7-amine is sourced from PubChem (CID 134589998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).