2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide

C14H16F2N4O2 — CID 94946287

IUPAC2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1nnc(CO)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C14H16F2N4O2/c1-2-5-17-13(22)7-20-14(12(8-21)18-19-20)9-3-4-10(15)11(16)6-9/h3-4,6,21H,2,5,7-8H2,1H3,(H,17,22)
InChIKeyBLWMYVPVXMFUBY-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.24
Rot. Bonds6

About 2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide

2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide (PubChem CID 94946287) has the molecular formula C14H16F2N4O2 and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide
PubChem CID94946287
Molecular FormulaC14H16F2N4O2
Molecular Weight310.30 g/mol
Exact Mass310.12
IUPAC Name2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1nnc(CO)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C14H16F2N4O2/c1-2-5-17-13(22)7-20-14(12(8-21)18-19-20)9-3-4-10(15)11(16)6-9/h3-4,6,21H,2,5,7-8H2,1H3,(H,17,22)
InChIKeyBLWMYVPVXMFUBY-UHFFFAOYSA-N
XLogP1.24
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide
CID 94946279
2-[4-(hydroxymethyl)-5-(2-methylphenyl)triazol-1-yl]-N-propylacetamide
CID 82211353
2-[5-(3,4-dimethylphenyl)-4-(hydroxymethyl)triazol-1-yl]-N-methylacetamide
CID 82211263
2-[4-(hydroxymethyl)-5-(2-phenylethyl)triazol-1-yl]-N-propylacetamide
CID 82211365
5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 94946264
2-[1-[2-(butylamino)-2-oxoethyl]-5-phenyltriazol-4-yl]acetic acid
CID 94942803
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875
5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210621
[5-(4-methylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205678
[1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol
CID 82205346
1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644310
N-(3,4-difluorophenyl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetamide
CID 26663224

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide?
The IUPAC name of 2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide (CID 94946287) is 2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide is CCCNC(=O)Cn1nnc(CO)c1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide?
The InChIKey is BLWMYVPVXMFUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O2/c1-2-5-17-13(22)7-20-14(12(8-21)18-19-20)9-3-4-10(15)11(16)6-9/h3-4,6,21H,2,5,7-8H2,1H3,(H,17,22).
What are the key properties of 2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide?
2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide has a molecular weight of 310.30 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-difluorophenyl)-4-(hydroxymethyl)triazol-1-yl]-N-propylacetamide is sourced from PubChem (CID 94946287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).