1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide

C17H22FN5O — CID 3231011

IUPAC1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
SMILESCC(c1ccccc1F)n1cc(C(=O)NCCN2CCCC2)nn1
InChIInChI=1S/C17H22FN5O/c1-13(14-6-2-3-7-15(14)18)23-12-16(20-21-23)17(24)19-8-11-22-9-4-5-10-22/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,19,24)
InChIKeyPWNRYRZUWPKSIB-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.85
Rot. Bonds6

About 1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide

1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide (PubChem CID 3231011) has the molecular formula C17H22FN5O and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
PubChem CID3231011
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC Name1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
SMILESCC(c1ccccc1F)n1cc(C(=O)NCCN2CCCC2)nn1
InChIInChI=1S/C17H22FN5O/c1-13(14-6-2-3-7-15(14)18)23-12-16(20-21-23)17(24)19-8-11-22-9-4-5-10-22/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,19,24)
InChIKeyPWNRYRZUWPKSIB-UHFFFAOYSA-N
XLogP1.85
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide
CID 110218991
1-[(1R)-1-(2-fluorophenyl)ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 7098280
1-[(1S)-1-(2-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7443007
N-tert-butyl-1-[(1S)-1-(2-fluorophenyl)ethyl]triazole-4-carboxamide
CID 7442906
1-(2-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 43181599
1-[(2-methylphenyl)methyl]-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 26395239
N-[2-(azepan-1-ium-1-yl)ethyl]-1-[(1R)-1-phenylethyl]triazole-4-carboxamide
CID 7443313
6-fluoro-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
CID 115497621
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
5-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazole-3-carboxamide
CID 70779896
6-chloro-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide
CID 55052305
1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide
CID 6488121

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide?
The IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide (CID 3231011) is 1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide is CC(c1ccccc1F)n1cc(C(=O)NCCN2CCCC2)nn1.
What is the InChIKey of 1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide?
The InChIKey is PWNRYRZUWPKSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-13(14-6-2-3-7-15(14)18)23-12-16(20-21-23)17(24)19-8-11-22-9-4-5-10-22/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,19,24).
What are the key properties of 1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide?
1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 3231011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).