N-[(4-fluoro-3-methylphenyl)methyl]-2-(4-formyltriazol-1-yl)acetamide

C13H13FN4O2 — CID 66215194

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-2-(4-formyltriazol-1-yl)acetamide
SMILESCc1cc(CNC(=O)Cn2cc(C=O)nn2)ccc1F
InChIInChI=1S/C13H13FN4O2/c1-9-4-10(2-3-12(9)14)5-15-13(20)7-18-6-11(8-19)16-17-18/h2-4,6,8H,5,7H2,1H3,(H,15,20)
InChIKeyROTVNPIFWBQBNA-UHFFFAOYSA-N
MW276.27 g/mol
LogP0.85
Rot. Bonds5

About N-[(4-fluoro-3-methylphenyl)methyl]-2-(4-formyltriazol-1-yl)acetamide

N-[(4-fluoro-3-methylphenyl)methyl]-2-(4-formyltriazol-1-yl)acetamide (PubChem CID 66215194) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-2-(4-formyltriazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-2-(4-formyltriazol-1-yl)acetamide
PubChem CID66215194
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-2-(4-formyltriazol-1-yl)acetamide
SMILESCc1cc(CNC(=O)Cn2cc(C=O)nn2)ccc1F
InChIInChI=1S/C13H13FN4O2/c1-9-4-10(2-3-12(9)14)5-15-13(20)7-18-6-11(8-19)16-17-18/h2-4,6,8H,5,7H2,1H3,(H,15,20)
InChIKeyROTVNPIFWBQBNA-UHFFFAOYSA-N
XLogP0.85
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 30619760
2-[4-(2-aminoethyl)triazol-1-yl]-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 116641755
2-(4-formyltriazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 66215009
N-[(4-fluoro-3-methylphenyl)methyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31169146
2-(4-formyltriazol-1-yl)-N-(4-methylphenyl)acetamide
CID 66215783
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 30999700
N-carbamoyl-2-(4-formyltriazol-1-yl)acetamide
CID 66214589
N-(2-chloro-4-methylphenyl)-2-(4-formyltriazol-1-yl)acetamide
CID 66215979
N-[(4-fluoro-3-methylphenyl)methyl]-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 55132319
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
CID 110779721
N-[(4-fluoro-3-methylphenyl)methyl]-3-(4-fluorophenyl)propanamide
CID 18129844
N-[(4-fluoro-3-methylphenyl)methyl]-3-pyridin-4-ylpropanamide
CID 78878440

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2-(4-formyltriazol-1-yl)acetamide?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2-(4-formyltriazol-1-yl)acetamide (CID 66215194) is N-[(4-fluoro-3-methylphenyl)methyl]-2-(4-formyltriazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-2-(4-formyltriazol-1-yl)acetamide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-2-(4-formyltriazol-1-yl)acetamide is Cc1cc(CNC(=O)Cn2cc(C=O)nn2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-2-(4-formyltriazol-1-yl)acetamide?
The InChIKey is ROTVNPIFWBQBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c1-9-4-10(2-3-12(9)14)5-15-13(20)7-18-6-11(8-19)16-17-18/h2-4,6,8H,5,7H2,1H3,(H,15,20).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-2-(4-formyltriazol-1-yl)acetamide?
N-[(4-fluoro-3-methylphenyl)methyl]-2-(4-formyltriazol-1-yl)acetamide has a molecular weight of 276.27 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-2-(4-formyltriazol-1-yl)acetamide is sourced from PubChem (CID 66215194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).