2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid

C12H12N4O3 — CID 110461928

IUPAC2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid
SMILESCn1cc(C(=O)Nc2ccc(CC(=O)O)cc2)nn1
InChIInChI=1S/C12H12N4O3/c1-16-7-10(14-15-16)12(19)13-9-4-2-8(3-5-9)6-11(17)18/h2-5,7H,6H2,1H3,(H,13,19)(H,17,18)
InChIKeyHNISSUGDHIVHFG-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.69
Rot. Bonds4

About 2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid

2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid (PubChem CID 110461928) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid
PubChem CID110461928
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid
SMILESCn1cc(C(=O)Nc2ccc(CC(=O)O)cc2)nn1
InChIInChI=1S/C12H12N4O3/c1-16-7-10(14-15-16)12(19)13-9-4-2-8(3-5-9)6-11(17)18/h2-5,7H,6H2,1H3,(H,13,19)(H,17,18)
InChIKeyHNISSUGDHIVHFG-UHFFFAOYSA-N
XLogP0.69
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid (CID 110461928) is 2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid is Cn1cc(C(=O)Nc2ccc(CC(=O)O)cc2)nn1.
What is the InChIKey of 2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid?
The InChIKey is HNISSUGDHIVHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-16-7-10(14-15-16)12(19)13-9-4-2-8(3-5-9)6-11(17)18/h2-5,7H,6H2,1H3,(H,13,19)(H,17,18).
What are the key properties of 2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid?
2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid has a molecular weight of 260.25 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methyltriazole-4-carbonyl)amino]phenyl]acetic acid is sourced from PubChem (CID 110461928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).