(E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide

C21H19N5O3 — CID 42884917

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCC1Oc2ccc(NC(=O)/C=C/c3cn(Cc4ccccc4)nn3)cc2NC1=O
InChIInChI=1S/C21H19N5O3/c1-14-21(28)23-18-11-16(7-9-19(18)29-14)22-20(27)10-8-17-13-26(25-24-17)12-15-5-3-2-4-6-15/h2-11,13-14H,12H2,1H3,(H,22,27)(H,23,28)/b10-8+
InChIKeyBHIMKUBRPNQRCS-CSKARUKUSA-N
MW389.42 g/mol
LogP2.70
Rot. Bonds5

About (E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (PubChem CID 42884917) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
PubChem CID42884917
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCC1Oc2ccc(NC(=O)/C=C/c3cn(Cc4ccccc4)nn3)cc2NC1=O
InChIInChI=1S/C21H19N5O3/c1-14-21(28)23-18-11-16(7-9-19(18)29-14)22-20(27)10-8-17-13-26(25-24-17)12-15-5-3-2-4-6-15/h2-11,13-14H,12H2,1H3,(H,22,27)(H,23,28)/b10-8+
InChIKeyBHIMKUBRPNQRCS-CSKARUKUSA-N
XLogP2.70
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide 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 (E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (CID 42884917) is (E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is CC1Oc2ccc(NC(=O)/C=C/c3cn(Cc4ccccc4)nn3)cc2NC1=O.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The InChIKey is BHIMKUBRPNQRCS-CSKARUKUSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-14-21(28)23-18-11-16(7-9-19(18)29-14)22-20(27)10-8-17-13-26(25-24-17)12-15-5-3-2-4-6-15/h2-11,13-14H,12H2,1H3,(H,22,27)(H,23,28)/b10-8+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide has a molecular weight of 389.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is sourced from PubChem (CID 42884917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).