methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate

C20H19ClN4O3 — CID 121399129

IUPACmethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate
SMILESCOC(=O)C(C)(CNC(=O)c1ccc(-n2cnnc2)cc1Cl)c1ccccc1
InChIInChI=1S/C20H19ClN4O3/c1-20(19(27)28-2,14-6-4-3-5-7-14)11-22-18(26)16-9-8-15(10-17(16)21)25-12-23-24-13-25/h3-10,12-13H,11H2,1-2H3,(H,22,26)
InChIKeyPLRKIXOSLOGKDM-UHFFFAOYSA-N
MW398.85 g/mol
LogP2.78
Rot. Bonds6

About methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate

methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate (PubChem CID 121399129) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate
PubChem CID121399129
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Namemethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate
SMILESCOC(=O)C(C)(CNC(=O)c1ccc(-n2cnnc2)cc1Cl)c1ccccc1
InChIInChI=1S/C20H19ClN4O3/c1-20(19(27)28-2,14-6-4-3-5-7-14)11-22-18(26)16-9-8-15(10-17(16)21)25-12-23-24-13-25/h3-10,12-13H,11H2,1-2H3,(H,22,26)
InChIKeyPLRKIXOSLOGKDM-UHFFFAOYSA-N
XLogP2.78
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate with MolForge

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Related Compounds

US10189819, Example 101
CID 138403911
2-chloro-N-{4-[(dimethylamino)carbonyl]phenyl}-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 1017683
2-chloro-N-{4-[(diethylamino)carbonyl]phenyl}-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 1242037
US10189819, Example 95
CID 138403905
US10189819, Example 97
CID 138403907
US10189819, Example 100
CID 138403910
7-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-2,7-diazaspiro[4.5]decane hydrochloride
CID 56742574
2-chloro-N-[1-(3-fluorophenyl)cyclopentyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 16673485
2-chloro-N-[1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 16677584
Ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate
CID 121399057
Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoate
CID 121399089
3-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid
CID 121399099

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate?
The IUPAC name of methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate (CID 121399129) is methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate?
The canonical SMILES for methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate is COC(=O)C(C)(CNC(=O)c1ccc(-n2cnnc2)cc1Cl)c1ccccc1.
What is the InChIKey of methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate?
The InChIKey is PLRKIXOSLOGKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-20(19(27)28-2,14-6-4-3-5-7-14)11-22-18(26)16-9-8-15(10-17(16)21)25-12-23-24-13-25/h3-10,12-13H,11H2,1-2H3,(H,22,26).
What are the key properties of methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate?
methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate has a molecular weight of 398.85 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate is sourced from PubChem (CID 121399129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).