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

C18H15ClN4O3 — CID 121399164

IUPAC3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoic acid
SMILESO=C(NCC(C(=O)O)c1ccccc1)c1ccc(-n2cnnc2)cc1Cl
InChIInChI=1S/C18H15ClN4O3/c19-16-8-13(23-10-21-22-11-23)6-7-14(16)17(24)20-9-15(18(25)26)12-4-2-1-3-5-12/h1-8,10-11,15H,9H2,(H,20,24)(H,25,26)
InChIKeySKILTSJEHSKERS-UHFFFAOYSA-N
MW370.80 g/mol
LogP2.52
Rot. Bonds6

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

3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoic acid (PubChem CID 121399164) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoic acid
PubChem CID121399164
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoic acid
SMILESO=C(NCC(C(=O)O)c1ccccc1)c1ccc(-n2cnnc2)cc1Cl
InChIInChI=1S/C18H15ClN4O3/c19-16-8-13(23-10-21-22-11-23)6-7-14(16)17(24)20-9-15(18(25)26)12-4-2-1-3-5-12/h1-8,10-11,15H,9H2,(H,20,24)(H,25,26)
InChIKeySKILTSJEHSKERS-UHFFFAOYSA-N
XLogP2.52
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-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 95
CID 138403905
US10189819, Example 96
CID 138403906
US10189819, Example 97
CID 138403907
US10189819, Example 98
CID 138403908
US10189819, Example 99
CID 138403909
US10189819, Example 100
CID 138403910
2-chloro-N-(2-chlorophenyl)-4-(4H-1,2,4-triazol-4-yl)benzamide
CID 6461277
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoic acid (CID 121399164) is 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoic acid is O=C(NCC(C(=O)O)c1ccccc1)c1ccc(-n2cnnc2)cc1Cl.
What is the InChIKey of 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoic acid?
The InChIKey is SKILTSJEHSKERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c19-16-8-13(23-10-21-22-11-23)6-7-14(16)17(24)20-9-15(18(25)26)12-4-2-1-3-5-12/h1-8,10-11,15H,9H2,(H,20,24)(H,25,26).
What are the key properties of 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoic acid?
3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoic acid has a molecular weight of 370.80 g/mol, XLogP of 2.52, 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-phenylpropanoic acid is sourced from PubChem (CID 121399164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).