1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide

C21H21N5O3 — CID 126421350

IUPAC1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)O3)nnn1Cc1ccccc1
InChIInChI=1S/C21H21N5O3/c1-13-18(24-25-26(13)12-14-7-5-4-6-8-14)19(27)22-15-9-10-17-16(11-15)23-20(28)21(2,3)29-17/h4-11H,12H2,1-3H3,(H,22,27)(H,23,28)
InChIKeySKMAUKHGLTYXPZ-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.00
Rot. Bonds4

About 1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide

1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide (PubChem CID 126421350) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide
PubChem CID126421350
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)O3)nnn1Cc1ccccc1
InChIInChI=1S/C21H21N5O3/c1-13-18(24-25-26(13)12-14-7-5-4-6-8-14)19(27)22-15-9-10-17-16(11-15)23-20(28)21(2,3)29-17/h4-11H,12H2,1-3H3,(H,22,27)(H,23,28)
InChIKeySKMAUKHGLTYXPZ-UHFFFAOYSA-N
XLogP3.00
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-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 1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide (CID 126421350) is 1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)O3)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide?
The InChIKey is SKMAUKHGLTYXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13-18(24-25-26(13)12-14-7-5-4-6-8-14)19(27)22-15-9-10-17-16(11-15)23-20(28)21(2,3)29-17/h4-11H,12H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of 1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide?
1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 126421350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).