2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid

C16H19FN4O3 — CID 136549526

IUPAC2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid
SMILESCc1cc(C(NC(=O)c2ncn(C(C)(C)C)n2)C(=O)O)ccc1F
InChIInChI=1S/C16H19FN4O3/c1-9-7-10(5-6-11(9)17)12(15(23)24)19-14(22)13-18-8-21(20-13)16(2,3)4/h5-8,12H,1-4H3,(H,19,22)(H,23,24)
InChIKeyBZCZUYVUYHWIEJ-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.04
Rot. Bonds4

About 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid

2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid (PubChem CID 136549526) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid
PubChem CID136549526
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid
SMILESCc1cc(C(NC(=O)c2ncn(C(C)(C)C)n2)C(=O)O)ccc1F
InChIInChI=1S/C16H19FN4O3/c1-9-7-10(5-6-11(9)17)12(15(23)24)19-14(22)13-18-8-21(20-13)16(2,3)4/h5-8,12H,1-4H3,(H,19,22)(H,23,24)
InChIKeyBZCZUYVUYHWIEJ-UHFFFAOYSA-N
XLogP2.04
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluoro-3-methylphenyl)-2-[(3-methylimidazo[1,5-a]pyridine-1-carbonyl)amino]acetic acid
CID 166369102
3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid
CID 136549517
2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288039
2-(3,4-dihydro-1H-isochromene-6-carbonylamino)-2-(4-fluoro-3-methylphenyl)acetic acid
CID 136552048
1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide
CID 131154434
(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 55163831
2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63209855
N-(3,3-dimethylbutan-2-yl)-4-fluoro-3-methylbenzamide
CID 115622752
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]-2-phenylacetic acid
CID 30045725
(2S)-2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid
CID 97283830
2-(4-fluoro-3-methylphenyl)-2-[[2-(5-methylindol-1-yl)acetyl]amino]acetic acid
CID 166376773
4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938269

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid?
The IUPAC name of 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid (CID 136549526) is 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid.
What is the SMILES notation for 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid?
The canonical SMILES for 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid is Cc1cc(C(NC(=O)c2ncn(C(C)(C)C)n2)C(=O)O)ccc1F.
What is the InChIKey of 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid?
The InChIKey is BZCZUYVUYHWIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-9-7-10(5-6-11(9)17)12(15(23)24)19-14(22)13-18-8-21(20-13)16(2,3)4/h5-8,12H,1-4H3,(H,19,22)(H,23,24).
What are the key properties of 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid?
2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid has a molecular weight of 334.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid is sourced from PubChem (CID 136549526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).