2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid

C16H18N4O5 — CID 70240797

IUPAC2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1nnc(-c2ccccc2)n(CC(=O)O)c1=O
InChIInChI=1S/C16H18N4O5/c1-16(2,3)25-15(24)17-12-14(23)20(9-11(21)22)13(19-18-12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,21,22)(H,17,18,24)
InChIKeyPZNQIPHHIXBSRB-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.74
Rot. Bonds4

About 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid

2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid (PubChem CID 70240797) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid
PubChem CID70240797
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1nnc(-c2ccccc2)n(CC(=O)O)c1=O
InChIInChI=1S/C16H18N4O5/c1-16(2,3)25-15(24)17-12-14(23)20(9-11(21)22)13(19-18-12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,21,22)(H,17,18,24)
InChIKeyPZNQIPHHIXBSRB-UHFFFAOYSA-N
XLogP1.74
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(7-amino-4-benzyl-3-oxoquinoxalin-2-yl)carbamate
CID 170748768
2-[5-(methoxymethyl)-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 18366637
2-[5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]acetic acid
CID 163320882
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-imidazole-5-carboxylic acid
CID 58182168
tert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 175993565
tert-butyl N-(7-phenyl-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl)carbamate
CID 118198848
tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutyl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate
CID 54476637
tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutan-2-yl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate
CID 70239339
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-triazol-1-yl]acetic acid
CID 129117447
2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 91284759
2-[5-chloro-2-oxo-6-phenyl-3-(propylamino)pyrazin-1-yl]acetic acid
CID 10980192
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid?
The IUPAC name of 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid (CID 70240797) is 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid?
The canonical SMILES for 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid is CC(C)(C)OC(=O)Nc1nnc(-c2ccccc2)n(CC(=O)O)c1=O.
What is the InChIKey of 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid?
The InChIKey is PZNQIPHHIXBSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-16(2,3)25-15(24)17-12-14(23)20(9-11(21)22)13(19-18-12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,21,22)(H,17,18,24).
What are the key properties of 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid?
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid has a molecular weight of 346.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid is sourced from PubChem (CID 70240797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).