N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide

C15H19FN4O2 — CID 96527038

IUPACN-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide
SMILESCC(C)(C)[C@@H](COc1ccccc1F)NC(=O)c1cn[nH]n1
InChIInChI=1S/C15H19FN4O2/c1-15(2,3)13(18-14(21)11-8-17-20-19-11)9-22-12-7-5-4-6-10(12)16/h4-8,13H,9H2,1-3H3,(H,18,21)(H,17,19,20)/t13-/m1/s1
InChIKeyNDDQNMFIYXGWIJ-CYBMUJFWSA-N
MW306.34 g/mol
LogP2.17
Rot. Bonds5

About N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide

N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide (PubChem CID 96527038) has the molecular formula C15H19FN4O2 and a molecular weight of 306.34 g/mol. Its IUPAC name is N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide
PubChem CID96527038
Molecular FormulaC15H19FN4O2
Molecular Weight306.34 g/mol
Exact Mass306.15
IUPAC NameN-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide
SMILESCC(C)(C)[C@@H](COc1ccccc1F)NC(=O)c1cn[nH]n1
InChIInChI=1S/C15H19FN4O2/c1-15(2,3)13(18-14(21)11-8-17-20-19-11)9-22-12-7-5-4-6-10(12)16/h4-8,13H,9H2,1-3H3,(H,18,21)(H,17,19,20)/t13-/m1/s1
InChIKeyNDDQNMFIYXGWIJ-CYBMUJFWSA-N
XLogP2.17
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 96526002
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-methoxythiophene-2-carboxamide
CID 86940750
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]pentanamide
CID 86940685
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 86940693
2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide
CID 86940721
N-[2-[[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide
CID 86941025
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]thiomorpholine-4-carboxamide
CID 86941232
N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
CID 96526024
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 86940734
N-[1-(2-methoxyphenyl)ethyl]-2H-triazole-4-carboxamide
CID 47334802
2-(3,5-dimethylpyrazol-1-yl)-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]propanamide
CID 86940688
1-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[1-(oxolan-2-yl)ethyl]urea
CID 86941191

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide (CID 96527038) is N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide is CC(C)(C)[C@@H](COc1ccccc1F)NC(=O)c1cn[nH]n1.
What is the InChIKey of N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide?
The InChIKey is NDDQNMFIYXGWIJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19FN4O2/c1-15(2,3)13(18-14(21)11-8-17-20-19-11)9-22-12-7-5-4-6-10(12)16/h4-8,13H,9H2,1-3H3,(H,18,21)(H,17,19,20)/t13-/m1/s1.
What are the key properties of N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide?
N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide has a molecular weight of 306.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 96527038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).