2-[N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid

C12H11N5O3 — CID 114388682

IUPAC2-[N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)Nc1nccnn1)c1ccccc1
InChIInChI=1S/C12H11N5O3/c18-10(19)8-17(9-4-2-1-3-5-9)12(20)15-11-13-6-7-14-16-11/h1-7H,8H2,(H,18,19)(H,13,15,16,20)
InChIKeyPSLOTCHPIGWXMY-UHFFFAOYSA-N
MW273.25 g/mol
LogP0.99
Rot. Bonds4

About 2-[N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid

2-[N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid (PubChem CID 114388682) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-[N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid
PubChem CID114388682
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name2-[N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)Nc1nccnn1)c1ccccc1
InChIInChI=1S/C12H11N5O3/c18-10(19)8-17(9-4-2-1-3-5-9)12(20)15-11-13-6-7-14-16-11/h1-7H,8H2,(H,18,19)(H,13,15,16,20)
InChIKeyPSLOTCHPIGWXMY-UHFFFAOYSA-N
XLogP0.99
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-hydroxy-N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid
CID 114388681
2-[N-(thiophen-3-ylcarbamoyl)anilino]acetic acid
CID 66355663
3-[ethyl(1,2,4-triazin-3-ylcarbamoyl)amino]butanoic acid
CID 114388686
2-(1,2,4-triazin-3-ylcarbamoylamino)acetic acid
CID 114388624
2-[4-chloro-N-(phenylcarbamoyl)anilino]acetic acid
CID 60829611
2-[N-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]anilino]acetic acid
CID 61466028
2-[N-[(3-bromophenyl)carbamoyl]anilino]acetic acid
CID 61191509
1-(2-oxoethylcarbamoyl)-1-phenyl-3-pyrimidin-2-ylurea
CID 54420303
2-[N-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]anilino]acetic acid
CID 61499192
hydroxymethyl(phenyl)carbamic acid
CID 69165687
2-[4-methyl-N-(thiadiazol-5-ylcarbamoyl)anilino]acetic acid
CID 114913138
2-(methylamino)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389471

Frequently Asked Questions

What is the IUPAC name of 2-[N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid?
The IUPAC name of 2-[N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid (CID 114388682) is 2-[N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid?
The canonical SMILES for 2-[N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid is O=C(O)CN(C(=O)Nc1nccnn1)c1ccccc1.
What is the InChIKey of 2-[N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid?
The InChIKey is PSLOTCHPIGWXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3/c18-10(19)8-17(9-4-2-1-3-5-9)12(20)15-11-13-6-7-14-16-11/h1-7H,8H2,(H,18,19)(H,13,15,16,20).
What are the key properties of 2-[N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid?
2-[N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid has a molecular weight of 273.25 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(1,2,4-triazin-3-ylcarbamoyl)anilino]acetic acid is sourced from PubChem (CID 114388682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).