N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride

C13H17ClFN5O — CID 119731490

IUPACN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
SMILESCNCC(C)C(=O)Nc1ccc(-n2cncn2)c(F)c1.Cl
InChIInChI=1S/C13H16FN5O.ClH/c1-9(6-15-2)13(20)18-10-3-4-12(11(14)5-10)19-8-16-7-17-19;/h3-5,7-9,15H,6H2,1-2H3,(H,18,20);1H
InChIKeyGZDAKDBRQNPSLQ-UHFFFAOYSA-N
MW313.76 g/mol
LogP1.62
Rot. Bonds5

About N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride (PubChem CID 119731490) has the molecular formula C13H17ClFN5O and a molecular weight of 313.76 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
PubChem CID119731490
Molecular FormulaC13H17ClFN5O
Molecular Weight313.76 g/mol
Exact Mass313.11
IUPAC NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
SMILESCNCC(C)C(=O)Nc1ccc(-n2cncn2)c(F)c1.Cl
InChIInChI=1S/C13H16FN5O.ClH/c1-9(6-15-2)13(20)18-10-3-4-12(11(14)5-10)19-8-16-7-17-19;/h3-5,7-9,15H,6H2,1-2H3,(H,18,20);1H
InChIKeyGZDAKDBRQNPSLQ-UHFFFAOYSA-N
XLogP1.62
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62726630
(2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride
CID 119731503
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide
CID 60945442
N-(3-fluoro-4-imidazol-1-ylphenyl)-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119860271
3-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butanamide;hydrochloride
CID 119731498
4-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pentanamide;hydrochloride
CID 120560590
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 60944539
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 94962183
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
2-methyl-3-(methylamino)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide
CID 79195681
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
2-(ethylamino)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62836603

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride?
The IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride (CID 119731490) is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride?
The canonical SMILES for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride is CNCC(C)C(=O)Nc1ccc(-n2cncn2)c(F)c1.Cl.
What is the InChIKey of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride?
The InChIKey is GZDAKDBRQNPSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O.ClH/c1-9(6-15-2)13(20)18-10-3-4-12(11(14)5-10)19-8-16-7-17-19;/h3-5,7-9,15H,6H2,1-2H3,(H,18,20);1H.
What are the key properties of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride?
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride has a molecular weight of 313.76 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 119731490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).