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

C19H17ClN4O3 — CID 121399216

IUPAC3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoic acid
SMILESCC(CNC(=O)c1ccc(-n2cnnc2)cc1Cl)(C(=O)O)c1ccccc1
InChIInChI=1S/C19H17ClN4O3/c1-19(18(26)27,13-5-3-2-4-6-13)10-21-17(25)15-8-7-14(9-16(15)20)24-11-22-23-12-24/h2-9,11-12H,10H2,1H3,(H,21,25)(H,26,27)
InChIKeyVCJMUGPGKGXPAI-UHFFFAOYSA-N
MW384.82 g/mol
LogP2.69
Rot. Bonds6

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

3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoic acid (PubChem CID 121399216) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoic acid
PubChem CID121399216
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoic acid
SMILESCC(CNC(=O)c1ccc(-n2cnnc2)cc1Cl)(C(=O)O)c1ccccc1
InChIInChI=1S/C19H17ClN4O3/c1-19(18(26)27,13-5-3-2-4-6-13)10-21-17(25)15-8-7-14(9-16(15)20)24-11-22-23-12-24/h2-9,11-12H,10H2,1H3,(H,21,25)(H,26,27)
InChIKeyVCJMUGPGKGXPAI-UHFFFAOYSA-N
XLogP2.69
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

US10189819, Example 101
CID 138403911
2-chloro-N-{4-[(diethylamino)carbonyl]phenyl}-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 1242037
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
3-[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)-2-methylpropanoic acid
CID 121399110
[[2,6-Dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino] 2-(4-fluorophenyl)-2-methylpropanoate
CID 121399112
Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate
CID 121399194

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoic acid (CID 121399216) is 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoic acid is CC(CNC(=O)c1ccc(-n2cnnc2)cc1Cl)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoic acid?
The InChIKey is VCJMUGPGKGXPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-19(18(26)27,13-5-3-2-4-6-13)10-21-17(25)15-8-7-14(9-16(15)20)24-11-22-23-12-24/h2-9,11-12H,10H2,1H3,(H,21,25)(H,26,27).
What are the key properties of 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoic acid?
3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoic acid has a molecular weight of 384.82 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 121399216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).