N-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide

C16H21FN4O2 — CID 111477494

IUPACN-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCC(CC)C(O)CNC(=O)c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C16H21FN4O2/c1-3-11(4-2)15(22)8-19-16(23)12-5-6-14(13(17)7-12)21-10-18-9-20-21/h5-7,9-11,15,22H,3-4,8H2,1-2H3,(H,19,23)
InChIKeySRDOHCXOHAGXJB-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.93
Rot. Bonds7

About N-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide

N-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 111477494) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is N-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID111477494
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC NameN-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCC(CC)C(O)CNC(=O)c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C16H21FN4O2/c1-3-11(4-2)15(22)8-19-16(23)12-5-6-14(13(17)7-12)21-10-18-9-20-21/h5-7,9-11,15,22H,3-4,8H2,1-2H3,(H,19,23)
InChIKeySRDOHCXOHAGXJB-UHFFFAOYSA-N
XLogP1.93
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[(1-hydroxycyclobutyl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 111539721
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one
CID 91447170
3-fluoro-N-(1-propan-2-ylazetidin-3-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 154799316
3,4-diethoxy-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 52660649
N-(2-cyclopentyl-2-hydroxyethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 71991149
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62726630
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119731490
N-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide
CID 99785169
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol
CID 117315539
1-(2,2-difluoroethyl)-N-(3-ethyl-2-hydroxypentyl)pyrrole-2-carboxamide
CID 106287896
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 55813445
3-fluoro-4-methoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 86992268

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide (CID 111477494) is N-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide is CCC(CC)C(O)CNC(=O)c1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of N-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is SRDOHCXOHAGXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-3-11(4-2)15(22)8-19-16(23)12-5-6-14(13(17)7-12)21-10-18-9-20-21/h5-7,9-11,15,22H,3-4,8H2,1-2H3,(H,19,23).
What are the key properties of N-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide?
N-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 320.37 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-hydroxypentyl)-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 111477494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).