4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde

C19H16N4O2 — CID 174515024

IUPAC4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde
SMILESCN1C(C=O)=COc2ccc(C(c3ccccc3)n3cncn3)cc21
InChIInChI=1S/C19H16N4O2/c1-22-16(10-24)11-25-18-8-7-15(9-17(18)22)19(23-13-20-12-21-23)14-5-3-2-4-6-14/h2-13,19H,1H3
InChIKeyPIWYACCPMDMRGP-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.78
Rot. Bonds4

About 4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde

4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde (PubChem CID 174515024) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde.

Molecular Properties

Compound Name4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde
PubChem CID174515024
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde
SMILESCN1C(C=O)=COc2ccc(C(c3ccccc3)n3cncn3)cc21
InChIInChI=1S/C19H16N4O2/c1-22-16(10-24)11-25-18-8-7-15(9-17(18)22)19(23-13-20-12-21-23)14-5-3-2-4-6-14/h2-13,19H,1H3
InChIKeyPIWYACCPMDMRGP-UHFFFAOYSA-N
XLogP2.78
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

1-[(R)-phenyl-(4-phenylphenyl)methyl]-1,2,4-triazole
CID 7429146
1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole
CID 91266908
2-phenyl-N,N-di(propan-2-yl)-2-(1,2,4-triazol-1-yl)acetamide
CID 20564384
4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid
CID 169442887
1-(2-ethyl-1-phenylbutyl)-1,2,4-triazole
CID 140995716
4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid
CID 44514426
4-[imidazol-1-yl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzonitrile
CID 58828727
4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
CID 163713823
5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
CID 157478030
6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-quinolin-2-one;hydrobromide
CID 70218477
ethyl 2-phenyl-2-(1,2,4-triazol-1-yl)acetate
CID 106676925
1-oxido-6-[(R)-1,2,4-triazol-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinolin-1-ium
CID 54014900

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde?
The IUPAC name of 4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde (CID 174515024) is 4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde.
What is the SMILES notation for 4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde?
The canonical SMILES for 4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde is CN1C(C=O)=COc2ccc(C(c3ccccc3)n3cncn3)cc21.
What is the InChIKey of 4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde?
The InChIKey is PIWYACCPMDMRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-22-16(10-24)11-25-18-8-7-15(9-17(18)22)19(23-13-20-12-21-23)14-5-3-2-4-6-14/h2-13,19H,1H3.
What are the key properties of 4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde?
4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde has a molecular weight of 332.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[phenyl(1,2,4-triazol-1-yl)methyl]-1,4-benzoxazine-3-carbaldehyde is sourced from PubChem (CID 174515024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).