N-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide

C17H23FN4O — CID 50955019

IUPACN-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCCCCN(Cc1ccccc1F)C(=O)CCCn1cncn1
InChIInChI=1S/C17H23FN4O/c1-2-3-10-21(12-15-7-4-5-8-16(15)18)17(23)9-6-11-22-14-19-13-20-22/h4-5,7-8,13-14H,2-3,6,9-12H2,1H3
InChIKeyRHKHCAWNCXXOEL-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.03
Rot. Bonds9

About N-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide

N-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 50955019) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is N-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID50955019
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC NameN-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCCCCN(Cc1ccccc1F)C(=O)CCCn1cncn1
InChIInChI=1S/C17H23FN4O/c1-2-3-10-21(12-15-7-4-5-8-16(15)18)17(23)9-6-11-22-14-19-13-20-22/h4-5,7-8,13-14H,2-3,6,9-12H2,1H3
InChIKeyRHKHCAWNCXXOEL-UHFFFAOYSA-N
XLogP3.03
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-ethyl-2-(2-fluorophenyl)acetamide
CID 86976336
N-benzyl-N-(2-methylprop-2-enyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 126813929
N-(2-aminoethyl)-N-butyl-2-(2-fluorophenyl)acetamide
CID 63756056
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]hexanamide
CID 42709412
4-[butyl(methyl)amino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
CID 126807677
2-chloro-N-[(2-fluorophenyl)methyl]-N-propylacetamide
CID 39347931
3-[[butyl-[(2-fluorophenyl)methyl]carbamoyl]amino]propanoic acid
CID 122019066
N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 96533403
N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70747961
N-butan-2-yl-N-butyl-2-(2-fluorophenyl)acetamide
CID 78805640
1-butyl-N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 55981672
N-propyl-N-prop-2-ynyl-3-(1,2,4-triazol-1-yl)propanamide
CID 78970605

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide (CID 50955019) is N-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide is CCCCN(Cc1ccccc1F)C(=O)CCCn1cncn1.
What is the InChIKey of N-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is RHKHCAWNCXXOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-2-3-10-21(12-15-7-4-5-8-16(15)18)17(23)9-6-11-22-14-19-13-20-22/h4-5,7-8,13-14H,2-3,6,9-12H2,1H3.
What are the key properties of N-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide?
N-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 318.40 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 50955019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).