2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid

C12H11N5O3 — CID 114388690

IUPAC2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
SMILESCc1cccc(NC(=O)Nc2nccnn2)c1C(=O)O
InChIInChI=1S/C12H11N5O3/c1-7-3-2-4-8(9(7)10(18)19)15-12(20)16-11-13-5-6-14-17-11/h2-6H,1H3,(H,18,19)(H2,13,15,16,17,20)
InChIKeyPEESNNYSMOFYCT-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.52
Rot. Bonds3

About 2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid

2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid (PubChem CID 114388690) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
PubChem CID114388690
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
SMILESCc1cccc(NC(=O)Nc2nccnn2)c1C(=O)O
InChIInChI=1S/C12H11N5O3/c1-7-3-2-4-8(9(7)10(18)19)15-12(20)16-11-13-5-6-14-17-11/h2-6H,1H3,(H,18,19)(H2,13,15,16,17,20)
InChIKeyPEESNNYSMOFYCT-UHFFFAOYSA-N
XLogP1.52
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388573
3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388602
2-acetamido-6-methylbenzoic acid
CID 2801400
1-(2-methylphenyl)-3-pyrimidin-2-ylurea
CID 6477188
2-hydroxy-3-methyl-N-(1,2,4-triazin-3-yl)benzamide
CID 114388216
2-fluoro-3-methyl-N-(1,2,4-triazin-3-yl)benzamide
CID 114387337
1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea
CID 114389178
2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid
CID 23444552
2-amino-3-methyl-N-(1,2,4-triazin-3-yl)benzamide
CID 114386754
2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid
CID 65042747
2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid
CID 113303927
2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64523340

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid (CID 114388690) is 2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid is Cc1cccc(NC(=O)Nc2nccnn2)c1C(=O)O.
What is the InChIKey of 2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The InChIKey is PEESNNYSMOFYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3/c1-7-3-2-4-8(9(7)10(18)19)15-12(20)16-11-13-5-6-14-17-11/h2-6H,1H3,(H,18,19)(H2,13,15,16,17,20).
What are the key properties of 2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid has a molecular weight of 273.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 114388690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).