N-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-2H-triazole-4-carboxamide

C14H17FN4O — CID 95782733

IUPACN-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-2H-triazole-4-carboxamide
SMILESCC(C)[C@H](Cc1ccc(F)cc1)NC(=O)c1cn[nH]n1
InChIInChI=1S/C14H17FN4O/c1-9(2)12(7-10-3-5-11(15)6-4-10)17-14(20)13-8-16-19-18-13/h3-6,8-9,12H,7H2,1-2H3,(H,17,20)(H,16,18,19)/t12-/m0/s1
InChIKeyWAOWZOKNYRCAEX-LBPRGKRZSA-N
MW276.31 g/mol
LogP1.94
Rot. Bonds5

About N-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-2H-triazole-4-carboxamide

N-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-2H-triazole-4-carboxamide (PubChem CID 95782733) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is N-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-2H-triazole-4-carboxamide
PubChem CID95782733
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC NameN-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-2H-triazole-4-carboxamide
SMILESCC(C)[C@H](Cc1ccc(F)cc1)NC(=O)c1cn[nH]n1
InChIInChI=1S/C14H17FN4O/c1-9(2)12(7-10-3-5-11(15)6-4-10)17-14(20)13-8-16-19-18-13/h3-6,8-9,12H,7H2,1-2H3,(H,17,20)(H,16,18,19)/t12-/m0/s1
InChIKeyWAOWZOKNYRCAEX-LBPRGKRZSA-N
XLogP1.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 95969358
N-[1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-methoxypropanamide
CID 71993281
N-[1-(3-fluorophenyl)ethyl]-2H-triazole-4-carboxamide
CID 47334811
(2R)-2-(2H-triazole-4-carbonylamino)propanoic acid
CID 78929265
N-(1-amino-1-oxopropan-2-yl)-2H-triazole-4-carboxamide
CID 112732798
N-[2-(4-fluorophenyl)propan-2-yl]-2H-triazole-4-carboxamide
CID 110475476
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2H-triazole-4-carboxamide
CID 112733461
3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid
CID 63283279
2H-triazole-4-carbohydrazide
CID 50989778
N-[1-(2-methoxyphenyl)ethyl]-2H-triazole-4-carboxamide
CID 47334802
N-[1-(4-fluorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 63049098
N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide
CID 96527038

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-2H-triazole-4-carboxamide (CID 95782733) is N-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-2H-triazole-4-carboxamide is CC(C)[C@H](Cc1ccc(F)cc1)NC(=O)c1cn[nH]n1.
What is the InChIKey of N-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-2H-triazole-4-carboxamide?
The InChIKey is WAOWZOKNYRCAEX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17FN4O/c1-9(2)12(7-10-3-5-11(15)6-4-10)17-14(20)13-8-16-19-18-13/h3-6,8-9,12H,7H2,1-2H3,(H,17,20)(H,16,18,19)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-2H-triazole-4-carboxamide?
N-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-2H-triazole-4-carboxamide has a molecular weight of 276.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 95782733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).