(2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride

C14H19ClFN5O — CID 119731503

IUPAC(2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(-n2cncn2)c(F)c1.Cl
InChIInChI=1S/C14H18FN5O.ClH/c1-9(2)5-12(16)14(21)19-10-3-4-13(11(15)6-10)20-8-17-7-18-20;/h3-4,6-9,12H,5,16H2,1-2H3,(H,19,21);1H/t12-;/m0./s1
InChIKeyIGHLVWVLUWHXSI-YDALLXLXSA-N
MW327.79 g/mol
LogP2.14
Rot. Bonds5

About (2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride

(2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride (PubChem CID 119731503) has the molecular formula C14H19ClFN5O and a molecular weight of 327.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride
PubChem CID119731503
Molecular FormulaC14H19ClFN5O
Molecular Weight327.79 g/mol
Exact Mass327.13
IUPAC Name(2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(-n2cncn2)c(F)c1.Cl
InChIInChI=1S/C14H18FN5O.ClH/c1-9(2)5-12(16)14(21)19-10-3-4-13(11(15)6-10)20-8-17-7-18-20;/h3-4,6-9,12H,5,16H2,1-2H3,(H,19,21);1H/t12-;/m0./s1
InChIKeyIGHLVWVLUWHXSI-YDALLXLXSA-N
XLogP2.14
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide
CID 60945442
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 60944539
3-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butanamide;hydrochloride
CID 119731498
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119731490
4-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pentanamide;hydrochloride
CID 120560590
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62726630
(2S)-2-amino-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-methylpentanamide
CID 119731557
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-(ethylamino)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62836603
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-fluorobenzamide
CID 61180404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride (CID 119731503) is (2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)Nc1ccc(-n2cncn2)c(F)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride?
The InChIKey is IGHLVWVLUWHXSI-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18FN5O.ClH/c1-9(2)5-12(16)14(21)19-10-3-4-13(11(15)6-10)20-8-17-7-18-20;/h3-4,6-9,12H,5,16H2,1-2H3,(H,19,21);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride?
(2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride has a molecular weight of 327.79 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 119731503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).