4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H19N5O2 — CID 164616922

IUPAC4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(Cc2cn(Cc3ccccc3)nn2)c2ccccc2O1
InChIInChI=1S/C19H19N5O2/c20-19(25)18-13-23(16-8-4-5-9-17(16)26-18)11-15-12-24(22-21-15)10-14-6-2-1-3-7-14/h1-9,12,18H,10-11,13H2,(H2,20,25)
InChIKeyBXXHTABVSRLZHY-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.58
Rot. Bonds5

About 4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 164616922) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID164616922
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(Cc2cn(Cc3ccccc3)nn2)c2ccccc2O1
InChIInChI=1S/C19H19N5O2/c20-19(25)18-13-23(16-8-4-5-9-17(16)26-18)11-15-12-24(22-21-15)10-14-6-2-1-3-7-14/h1-9,12,18H,10-11,13H2,(H2,20,25)
InChIKeyBXXHTABVSRLZHY-UHFFFAOYSA-N
XLogP1.58
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 164616922) is 4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)C1CN(Cc2cn(Cc3ccccc3)nn2)c2ccccc2O1.
What is the InChIKey of 4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BXXHTABVSRLZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c20-19(25)18-13-23(16-8-4-5-9-17(16)26-18)11-15-12-24(22-21-15)10-14-6-2-1-3-7-14/h1-9,12,18H,10-11,13H2,(H2,20,25).
What are the key properties of 4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 164616922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).