3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide

C17H23FN4O2 — CID 138995809

IUPAC3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide
SMILESCCn1nncc1C(=O)N(CC(C)C)CC(O)c1ccc(F)cc1
InChIInChI=1S/C17H23FN4O2/c1-4-22-15(9-19-20-22)17(24)21(10-12(2)3)11-16(23)13-5-7-14(18)8-6-13/h5-9,12,16,23H,4,10-11H2,1-3H3
InChIKeyIBPSGVNUMFQLMY-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.27
Rot. Bonds7

About 3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide

3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide (PubChem CID 138995809) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide
PubChem CID138995809
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide
SMILESCCn1nncc1C(=O)N(CC(C)C)CC(O)c1ccc(F)cc1
InChIInChI=1S/C17H23FN4O2/c1-4-22-15(9-19-20-22)17(24)21(10-12(2)3)11-16(23)13-5-7-14(18)8-6-13/h5-9,12,16,23H,4,10-11H2,1-3H3
InChIKeyIBPSGVNUMFQLMY-UHFFFAOYSA-N
XLogP2.27
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
CID 97226208
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-oxazole-5-carboxamide
CID 71968911
N-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 97082451
4-amino-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)pentanamide;hydrochloride
CID 120562857
3-amino-1-ethyl-N,N-bis(2-methylpropyl)pyrazole-5-carboxamide
CID 122171333
4-fluoro-N,N-bis(2-methylpropyl)benzamide
CID 17386163
1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)urea
CID 95772319
1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-(2-methylpropyl)urea
CID 95772315
5-chloro-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(2-methylpropyl)amino]-N,N-dimethylpyridine-3-carboxamide
CID 138995826
3-(2-aminophenyl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)propanamide
CID 120610892
1-(4-fluorophenyl)-3-methylbutan-1-ol
CID 60797473
2-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(2-methylpropyl)amino]-N,N-dimethylacetamide
CID 111462207

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide?
The IUPAC name of 3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide (CID 138995809) is 3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide?
The canonical SMILES for 3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide is CCn1nncc1C(=O)N(CC(C)C)CC(O)c1ccc(F)cc1.
What is the InChIKey of 3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide?
The InChIKey is IBPSGVNUMFQLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-4-22-15(9-19-20-22)17(24)21(10-12(2)3)11-16(23)13-5-7-14(18)8-6-13/h5-9,12,16,23H,4,10-11H2,1-3H3.
What are the key properties of 3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide?
3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide has a molecular weight of 334.40 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(2-methylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 138995809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).