2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide

C14H18FN5O — CID 60944539

IUPAC2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide
SMILESCCCCC(N)C(=O)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C14H18FN5O/c1-2-3-4-12(16)14(21)19-10-5-6-13(11(15)7-10)20-9-17-8-18-20/h5-9,12H,2-4,16H2,1H3,(H,19,21)
InChIKeyQDVRHFBRNAYYNW-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.86
Rot. Bonds6

About 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide

2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide (PubChem CID 60944539) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide.

Molecular Properties

Compound Name2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide
PubChem CID60944539
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide
SMILESCCCCC(N)C(=O)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C14H18FN5O/c1-2-3-4-12(16)14(21)19-10-5-6-13(11(15)7-10)20-9-17-8-18-20/h5-9,12H,2-4,16H2,1H3,(H,19,21)
InChIKeyQDVRHFBRNAYYNW-UHFFFAOYSA-N
XLogP1.86
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
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-[2-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 103830798
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
(2S)-2-amino-N-(3-fluoro-4-hydroxyphenyl)hexanamide
CID 107145713
2-amino-N-(3-fluoro-4-hydroxyphenyl)hexanamide
CID 64782247
(2S)-2-amino-N-(3-fluoro-4-methylphenyl)hexanamide
CID 103830895
2-(ethylamino)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62836603
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 94962183

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide?
The IUPAC name of 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide (CID 60944539) is 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide.
What is the SMILES notation for 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide?
The canonical SMILES for 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide is CCCCC(N)C(=O)Nc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide?
The InChIKey is QDVRHFBRNAYYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O/c1-2-3-4-12(16)14(21)19-10-5-6-13(11(15)7-10)20-9-17-8-18-20/h5-9,12H,2-4,16H2,1H3,(H,19,21).
What are the key properties of 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide?
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide has a molecular weight of 291.33 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide is sourced from PubChem (CID 60944539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).