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

C12H11N5O3 — CID 114388602

IUPAC3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)Nc1nccnn1
InChIInChI=1S/C12H11N5O3/c1-7-6-8(10(18)19)2-3-9(7)15-12(20)16-11-13-4-5-14-17-11/h2-6H,1H3,(H,18,19)(H2,13,15,16,17,20)
InChIKeyINNPRQIEEGMIOD-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.52
Rot. Bonds3

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

3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid (PubChem CID 114388602) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
PubChem CID114388602
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)Nc1nccnn1
InChIInChI=1S/C12H11N5O3/c1-7-6-8(10(18)19)2-3-9(7)15-12(20)16-11-13-4-5-14-17-11/h2-6H,1H3,(H,18,19)(H2,13,15,16,17,20)
InChIKeyINNPRQIEEGMIOD-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

3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388674
3-methyl-4-(pyridazine-4-carbonylamino)benzoic acid
CID 113352863
3-methyl-4-[(4-methylbenzoyl)amino]benzoic acid
CID 16777399
3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388650
3-[(1,2,4-triazin-3-ylcarbamoylamino)methyl]benzoic acid
CID 114388727
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895
4-[(2,3-difluoropyridine-4-carbonyl)amino]-3-methylbenzoic acid
CID 105380758
4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198570
4-fluoro-2-methyl-N-(1,2,4-triazin-3-yl)benzamide
CID 114387340
3-methyl-4-[[2-methyl-2-(methylamino)propanoyl]amino]benzoic acid
CID 62845966
4-[(3-carboxy-2-methylbut-2-enoyl)amino]-3-methylbenzoic acid
CID 76993169

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid (CID 114388602) is 3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)Nc1nccnn1.
What is the InChIKey of 3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The InChIKey is INNPRQIEEGMIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3/c1-7-6-8(10(18)19)2-3-9(7)15-12(20)16-11-13-4-5-14-17-11/h2-6H,1H3,(H,18,19)(H2,13,15,16,17,20).
What are the key properties of 3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
3-methyl-4-(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 3-methyl-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 114388602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).