3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid

C13H13N5O3 — CID 114388822

IUPAC3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)Nc2nccnn2)cc1
InChIInChI=1S/C13H13N5O3/c19-11(20)6-3-9-1-4-10(5-2-9)16-13(21)17-12-14-7-8-15-18-12/h1-2,4-5,7-8H,3,6H2,(H,19,20)(H2,14,16,17,18,21)
InChIKeyHHVNOMOTZFGXMK-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.53
Rot. Bonds5

About 3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid

3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid (PubChem CID 114388822) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid
PubChem CID114388822
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)Nc2nccnn2)cc1
InChIInChI=1S/C13H13N5O3/c19-11(20)6-3-9-1-4-10(5-2-9)16-13(21)17-12-14-7-8-15-18-12/h1-2,4-5,7-8H,3,6H2,(H,19,20)(H2,14,16,17,18,21)
InChIKeyHHVNOMOTZFGXMK-UHFFFAOYSA-N
XLogP1.53
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(thiadiazol-5-ylcarbamoylamino)phenyl]propanoic acid
CID 114913273
3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid
CID 114913565
3-[4-(carbamothioylamino)phenyl]propanoic acid
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3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid
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1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea
CID 114389178
3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid
CID 68909409
3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 106403568
3-[4-(prop-2-ynoylamino)phenyl]propanoic acid
CID 115339396
3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
CID 54611935
3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
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3-[4-(2-methylsulfanylethylcarbamoylamino)phenyl]propanoic acid
CID 115340942

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid (CID 114388822) is 3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)Nc2nccnn2)cc1.
What is the InChIKey of 3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid?
The InChIKey is HHVNOMOTZFGXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c19-11(20)6-3-9-1-4-10(5-2-9)16-13(21)17-12-14-7-8-15-18-12/h1-2,4-5,7-8H,3,6H2,(H,19,20)(H2,14,16,17,18,21).
What are the key properties of 3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid?
3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid has a molecular weight of 287.28 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 114388822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).