3-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]propanoic acid

C21H21ClN4O5 — CID 126651280

IUPAC3-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]propanoic acid
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cccc(C(=O)NCCC(=O)O)c2)cc1Cl
InChIInChI=1S/C21H21ClN4O5/c1-12-8-17(31-11-18-24-25-21(30)26(18)2)15(10-16(12)22)13-4-3-5-14(9-13)20(29)23-7-6-19(27)28/h3-5,8-10H,6-7,11H2,1-2H3,(H,23,29)(H,25,30)(H,27,28)
InChIKeyMSUPOIPKHZFBHU-UHFFFAOYSA-N
MW444.88 g/mol
LogP2.52
Rot. Bonds8

About 3-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]propanoic acid

3-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]propanoic acid (PubChem CID 126651280) has the molecular formula C21H21ClN4O5 and a molecular weight of 444.88 g/mol. Its IUPAC name is 3-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]propanoic acid
PubChem CID126651280
Molecular FormulaC21H21ClN4O5
Molecular Weight444.88 g/mol
Exact Mass444.12
IUPAC Name3-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]propanoic acid
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cccc(C(=O)NCCC(=O)O)c2)cc1Cl
InChIInChI=1S/C21H21ClN4O5/c1-12-8-17(31-11-18-24-25-21(30)26(18)2)15(10-16(12)22)13-4-3-5-14(9-13)20(29)23-7-6-19(27)28/h3-5,8-10H,6-7,11H2,1-2H3,(H,23,29)(H,25,30)(H,27,28)
InChIKeyMSUPOIPKHZFBHU-UHFFFAOYSA-N
XLogP2.52
TPSA126.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]propanoic acid (CID 126651280) is 3-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]propanoic acid is Cc1cc(OCc2n[nH]c(=O)n2C)c(-c2cccc(C(=O)NCCC(=O)O)c2)cc1Cl.
What is the InChIKey of 3-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]propanoic acid?
The InChIKey is MSUPOIPKHZFBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5/c1-12-8-17(31-11-18-24-25-21(30)26(18)2)15(10-16(12)22)13-4-3-5-14(9-13)20(29)23-7-6-19(27)28/h3-5,8-10H,6-7,11H2,1-2H3,(H,23,29)(H,25,30)(H,27,28).
What are the key properties of 3-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]propanoic acid?
3-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 444.88 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 126651280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).