2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid

C12H12FN5O3 — CID 107796316

IUPAC2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
SMILESCN(Cc1ncn[nH]1)C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H12FN5O3/c1-18(5-10-14-6-15-17-10)12(21)16-7-2-3-8(11(19)20)9(13)4-7/h2-4,6H,5H2,1H3,(H,16,21)(H,19,20)(H,14,15,17)
InChIKeyNNNSZAKECSZMAR-UHFFFAOYSA-N
MW293.26 g/mol
LogP1.31
Rot. Bonds4

About 2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid

2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid (PubChem CID 107796316) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is 2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
PubChem CID107796316
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
SMILESCN(Cc1ncn[nH]1)C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C12H12FN5O3/c1-18(5-10-14-6-15-17-10)12(21)16-7-2-3-8(11(19)20)9(13)4-7/h2-4,6H,5H2,1H3,(H,16,21)(H,19,20)(H,14,15,17)
InChIKeyNNNSZAKECSZMAR-UHFFFAOYSA-N
XLogP1.31
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
2-fluoro-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]benzoic acid
CID 107796209
2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 104833746
2-fluoro-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]benzoic acid
CID 107796340
4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 64517335
2-fluoro-4-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]benzoic acid
CID 107795694
2-fluoro-4-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 107796472
2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 107796357
2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]acetic acid
CID 64519833
3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64512474
3-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 64950914
2-fluoro-4-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]benzoic acid
CID 107796183

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid (CID 107796316) is 2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid is CN(Cc1ncn[nH]1)C(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid?
The InChIKey is NNNSZAKECSZMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3/c1-18(5-10-14-6-15-17-10)12(21)16-7-2-3-8(11(19)20)9(13)4-7/h2-4,6H,5H2,1H3,(H,16,21)(H,19,20)(H,14,15,17).
What are the key properties of 2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid?
2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid has a molecular weight of 293.26 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 107796316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).