3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid

C12H11N5O3 — CID 114388727

IUPAC3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCc1cccc(C(=O)O)c1)Nc1nccnn1
InChIInChI=1S/C12H11N5O3/c18-10(19)9-3-1-2-8(6-9)7-14-12(20)16-11-13-4-5-15-17-11/h1-6H,7H2,(H,18,19)(H2,13,14,16,17,20)
InChIKeyGDIOLBDCZJYXJE-UHFFFAOYSA-N
MW273.25 g/mol
LogP0.89
Rot. Bonds4

About 3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid

3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid (PubChem CID 114388727) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid
PubChem CID114388727
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCc1cccc(C(=O)O)c1)Nc1nccnn1
InChIInChI=1S/C12H11N5O3/c18-10(19)9-3-1-2-8(6-9)7-14-12(20)16-11-13-4-5-15-17-11/h1-6H,7H2,(H,18,19)(H2,13,14,16,17,20)
InChIKeyGDIOLBDCZJYXJE-UHFFFAOYSA-N
XLogP0.89
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid
CID 106897201
3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid
CID 61189827
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
1-[(3-fluorophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108898501
1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108898870
3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid
CID 61201704
3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388602
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea
CID 114389178
3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid
CID 106238853
3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
CID 63228003

Frequently Asked Questions

What is the IUPAC name of 3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid (CID 114388727) is 3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid is O=C(NCc1cccc(C(=O)O)c1)Nc1nccnn1.
What is the InChIKey of 3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid?
The InChIKey is GDIOLBDCZJYXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3/c18-10(19)9-3-1-2-8(6-9)7-14-12(20)16-11-13-4-5-15-17-11/h1-6H,7H2,(H,18,19)(H2,13,14,16,17,20).
What are the key properties of 3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid?
3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid has a molecular weight of 273.25 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 114388727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).