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

C20H19ClN4O5 — CID 126650774

IUPAC2-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]acetic acid
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cccc(C(=O)NCC(=O)O)c2)cc1Cl
InChIInChI=1S/C20H19ClN4O5/c1-11-6-16(30-10-17-23-24-20(29)25(17)2)14(8-15(11)21)12-4-3-5-13(7-12)19(28)22-9-18(26)27/h3-8H,9-10H2,1-2H3,(H,22,28)(H,24,29)(H,26,27)
InChIKeyFENFOADAIJEJSU-UHFFFAOYSA-N
MW430.85 g/mol
LogP2.13
Rot. Bonds7

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

2-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]acetic acid (PubChem CID 126650774) has the molecular formula C20H19ClN4O5 and a molecular weight of 430.85 g/mol. Its IUPAC name is 2-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]acetic acid
PubChem CID126650774
Molecular FormulaC20H19ClN4O5
Molecular Weight430.85 g/mol
Exact Mass430.10
IUPAC Name2-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]acetic acid
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cccc(C(=O)NCC(=O)O)c2)cc1Cl
InChIInChI=1S/C20H19ClN4O5/c1-11-6-16(30-10-17-23-24-20(29)25(17)2)14(8-15(11)21)12-4-3-5-13(7-12)19(28)22-9-18(26)27/h3-8H,9-10H2,1-2H3,(H,22,28)(H,24,29)(H,26,27)
InChIKeyFENFOADAIJEJSU-UHFFFAOYSA-N
XLogP2.13
TPSA126.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]acetic acid (CID 126650774) is 2-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]acetic acid is Cc1cc(OCc2n[nH]c(=O)n2C)c(-c2cccc(C(=O)NCC(=O)O)c2)cc1Cl.
What is the InChIKey of 2-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]acetic acid?
The InChIKey is FENFOADAIJEJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O5/c1-11-6-16(30-10-17-23-24-20(29)25(17)2)14(8-15(11)21)12-4-3-5-13(7-12)19(28)22-9-18(26)27/h3-8H,9-10H2,1-2H3,(H,22,28)(H,24,29)(H,26,27).
What are the key properties of 2-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]acetic acid?
2-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]acetic acid has a molecular weight of 430.85 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 126650774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).