4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid

C16H17FN4O3 — CID 138032529

IUPAC4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid
SMILESCn1nc(C2CC2)nc1CC(=O)NCc1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H17FN4O3/c1-21-13(19-15(20-21)9-2-3-9)7-14(22)18-8-11-5-4-10(16(23)24)6-12(11)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,22)(H,23,24)
InChIKeyWKPYBQDLKBSUDL-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.39
Rot. Bonds6

About 4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid

4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid (PubChem CID 138032529) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is 4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid
PubChem CID138032529
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid
SMILESCn1nc(C2CC2)nc1CC(=O)NCc1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H17FN4O3/c1-21-13(19-15(20-21)9-2-3-9)7-14(22)18-8-11-5-4-10(16(23)24)6-12(11)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,22)(H,23,24)
InChIKeyWKPYBQDLKBSUDL-UHFFFAOYSA-N
XLogP1.39
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carboxylic acid
CID 167908959
2-[3-[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]phenyl]propanoic acid
CID 154782308
(5R,7S)-N-[(4-cyclopropyl-2-fluorophenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146093400
3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid
CID 146135765
4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid
CID 147128874
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63619867
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63067186
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoic acid
CID 66372220
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 119070491
3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide
CID 114515450

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid (CID 138032529) is 4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid is Cn1nc(C2CC2)nc1CC(=O)NCc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid?
The InChIKey is WKPYBQDLKBSUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3/c1-21-13(19-15(20-21)9-2-3-9)7-14(22)18-8-11-5-4-10(16(23)24)6-12(11)17/h4-6,9H,2-3,7-8H2,1H3,(H,18,22)(H,23,24).
What are the key properties of 4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid?
4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid has a molecular weight of 332.34 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 138032529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).