1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide

C16H19FN4O2 — CID 7443007

IUPAC1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
SMILESC[C@@H](c1ccccc1F)n1cc(C(=O)NC[C@H]2CCCO2)nn1
InChIInChI=1S/C16H19FN4O2/c1-11(13-6-2-3-7-14(13)17)21-10-15(19-20-21)16(22)18-9-12-5-4-8-23-12/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,18,22)/t11-,12+/m0/s1
InChIKeyOBKNVRLFDXYTGX-NWDGAFQWSA-N
MW318.35 g/mol
LogP1.94
Rot. Bonds5

About 1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide

1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide (PubChem CID 7443007) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
PubChem CID7443007
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
SMILESC[C@@H](c1ccccc1F)n1cc(C(=O)NC[C@H]2CCCO2)nn1
InChIInChI=1S/C16H19FN4O2/c1-11(13-6-2-3-7-14(13)17)21-10-15(19-20-21)16(22)18-9-12-5-4-8-23-12/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,18,22)/t11-,12+/m0/s1
InChIKeyOBKNVRLFDXYTGX-NWDGAFQWSA-N
XLogP1.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-(4-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7443036
1-[(1R)-1-(4-fluorophenyl)ethyl]-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7443025
1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
CID 3231011
1-[(1R)-1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 7098280
1-tert-butyl-N-(oxan-2-ylmethyl)triazole-4-carboxamide
CID 139007712
N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazole-3-carboxamide
CID 146131521
1-(4-ethylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 95183308
1-(3-fluoro-2-methylphenyl)-5-methyl-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 53333415
2-N,6-N-bis(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 4668561
2-N-(3-methylbutyl)-6-N-(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096180
1-[(4-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442981
N-(oxolan-2-ylmethyl)-6-phenylpyridazine-3-carboxamide
CID 113200525

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide (CID 7443007) is 1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide is C[C@@H](c1ccccc1F)n1cc(C(=O)NC[C@H]2CCCO2)nn1.
What is the InChIKey of 1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is OBKNVRLFDXYTGX-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-11(13-6-2-3-7-14(13)17)21-10-15(19-20-21)16(22)18-9-12-5-4-8-23-12/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,18,22)/t11-,12+/m0/s1.
What are the key properties of 1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide?
1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 318.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 7443007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).