1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide

C16H21FN4O2 — CID 111462985

IUPAC1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide
SMILESCCCc1nc(C(=O)NCCC(C)O)nn1-c1ccccc1F
InChIInChI=1S/C16H21FN4O2/c1-3-6-14-19-15(16(23)18-10-9-11(2)22)20-21(14)13-8-5-4-7-12(13)17/h4-5,7-8,11,22H,3,6,9-10H2,1-2H3,(H,18,23)
InChIKeyAFUWFRVDEBETJJ-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.86
Rot. Bonds7

About 1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide

1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide (PubChem CID 111462985) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide
PubChem CID111462985
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide
SMILESCCCc1nc(C(=O)NCCC(C)O)nn1-c1ccccc1F
InChIInChI=1S/C16H21FN4O2/c1-3-6-14-19-15(16(23)18-10-9-11(2)22)20-21(14)13-8-5-4-7-12(13)17/h4-5,7-8,11,22H,3,6,9-10H2,1-2H3,(H,18,23)
InChIKeyAFUWFRVDEBETJJ-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)-5-ethyl-N-(3-hydroxybutyl)-1,2,4-triazole-3-carboxamide
CID 111428960
N-(2-aminoethyl)-1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119385059
2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348935
1-(2-fluorophenyl)-5-propyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-triazole-3-carboxamide
CID 126792874
N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119548863
1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 111433492
N-[1-[1-(2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 126782629
1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652629
5-ethyl-1-(2-fluorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,2,4-triazole-3-carboxamide;hydrochloride
CID 120947490
6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
CID 119352122
1-(2-fluorophenyl)-6-methyl-N-(3-methylbutyl)-4-oxopyridazine-3-carboxamide
CID 26689309
N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119587509

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide (CID 111462985) is 1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide is CCCc1nc(C(=O)NCCC(C)O)nn1-c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide?
The InChIKey is AFUWFRVDEBETJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-3-6-14-19-15(16(23)18-10-9-11(2)22)20-21(14)13-8-5-4-7-12(13)17/h4-5,7-8,11,22H,3,6,9-10H2,1-2H3,(H,18,23).
What are the key properties of 1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide?
1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide has a molecular weight of 320.37 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 111462985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).