N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

C21H20ClN7O2 — CID 135715117

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H20ClN7O2/c1-2-28(10-19-25-16-6-4-3-5-15(16)21(31)27-19)11-20(30)26-17-9-14(22)7-8-18(17)29-13-23-12-24-29/h3-9,12-13H,2,10-11H2,1H3,(H,26,30)(H,25,27,31)
InChIKeyLUJGLQRGPGAGKN-UHFFFAOYSA-N
MW437.89 g/mol
LogP2.62
Rot. Bonds7

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (PubChem CID 135715117) has the molecular formula C21H20ClN7O2 and a molecular weight of 437.89 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
PubChem CID135715117
Molecular FormulaC21H20ClN7O2
Molecular Weight437.89 g/mol
Exact Mass437.14
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H20ClN7O2/c1-2-28(10-19-25-16-6-4-3-5-15(16)21(31)27-19)11-20(30)26-17-9-14(22)7-8-18(17)29-13-23-12-24-29/h3-9,12-13H,2,10-11H2,1H3,(H,26,30)(H,25,27,31)
InChIKeyLUJGLQRGPGAGKN-UHFFFAOYSA-N
XLogP2.62
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]acetamide
CID 16317556
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,3,4,5-tetrafluorobenzamide
CID 24983026
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide
CID 17427318
3-(4-Chlorophenyl)-2-(1,2,4-triazol-1-yl)quinazolin-4-one
CID 11120872
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 8023982
3-acetamido-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylpropanamide
CID 16360744
2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 135706177
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135718657
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-difluorobenzamide
CID 8794629
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 24980160
5-chloro-2-(3-glycylaminomethyl-4H-1,2,4-triazol-4-yl)-benzophenone
CID 15567879
US10081623, Example 28
CID 118916517

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (CID 135715117) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is CCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?
The InChIKey is LUJGLQRGPGAGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O2/c1-2-28(10-19-25-16-6-4-3-5-15(16)21(31)27-19)11-20(30)26-17-9-14(22)7-8-18(17)29-13-23-12-24-29/h3-9,12-13H,2,10-11H2,1H3,(H,26,30)(H,25,27,31).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide has a molecular weight of 437.89 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 135715117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).