2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid

C14H16N4O3 — CID 60832122

IUPAC2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)CCn2ccnn2)cc1
InChIInChI=1S/C14H16N4O3/c1-11-2-4-12(5-3-11)18(10-14(20)21)13(19)6-8-17-9-7-15-16-17/h2-5,7,9H,6,8,10H2,1H3,(H,20,21)
InChIKeyUAYCGUNLSYEJER-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.09
Rot. Bonds6

About 2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid

2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid (PubChem CID 60832122) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid
PubChem CID60832122
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)CCn2ccnn2)cc1
InChIInChI=1S/C14H16N4O3/c1-11-2-4-12(5-3-11)18(10-14(20)21)13(19)6-8-17-9-7-15-16-17/h2-5,7,9H,6,8,10H2,1H3,(H,20,21)
InChIKeyUAYCGUNLSYEJER-UHFFFAOYSA-N
XLogP1.09
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid?
The IUPAC name of 2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid (CID 60832122) is 2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid.
What is the SMILES notation for 2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid?
The canonical SMILES for 2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid is Cc1ccc(N(CC(=O)O)C(=O)CCn2ccnn2)cc1.
What is the InChIKey of 2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid?
The InChIKey is UAYCGUNLSYEJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-11-2-4-12(5-3-11)18(10-14(20)21)13(19)6-8-17-9-7-15-16-17/h2-5,7,9H,6,8,10H2,1H3,(H,20,21).
What are the key properties of 2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid?
2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid has a molecular weight of 288.31 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-N-[3-(triazol-1-yl)propanoyl]anilino]acetic acid is sourced from PubChem (CID 60832122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).