(2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

C12H12ClFN4O2 — CID 97064313

IUPAC(2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESC[C@H](Oc1ccc(F)cc1Cl)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C12H12ClFN4O2/c1-7(12(19)15-5-11-16-6-17-18-11)20-10-3-2-8(14)4-9(10)13/h2-4,6-7H,5H2,1H3,(H,15,19)(H,16,17,18)/t7-/m0/s1
InChIKeyIZSALFIWRBWSBT-ZETCQYMHSA-N
MW298.70 g/mol
LogP1.68
Rot. Bonds5

About (2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

(2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (PubChem CID 97064313) has the molecular formula C12H12ClFN4O2 and a molecular weight of 298.70 g/mol. Its IUPAC name is (2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
PubChem CID97064313
Molecular FormulaC12H12ClFN4O2
Molecular Weight298.70 g/mol
Exact Mass298.06
IUPAC Name(2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESC[C@H](Oc1ccc(F)cc1Cl)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C12H12ClFN4O2/c1-7(12(19)15-5-11-16-6-17-18-11)20-10-3-2-8(14)4-9(10)13/h2-4,6-7H,5H2,1H3,(H,15,19)(H,16,17,18)/t7-/m0/s1
InChIKeyIZSALFIWRBWSBT-ZETCQYMHSA-N
XLogP1.68
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 97064315
2-(2-chloro-4-fluorophenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 86909514
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)ethyl]propanamide
CID 119504495
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120826698
2-(2-chloro-4-fluorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119434380
6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid
CID 119220168
2-(4-fluorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64548620
(2S)-2-(2-chlorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 26529894
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propanamide
CID 97262521
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 96533534
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide
CID 124753177
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide
CID 95625436

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The IUPAC name of (2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (CID 97064313) is (2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is C[C@H](Oc1ccc(F)cc1Cl)C(=O)NCc1ncn[nH]1.
What is the InChIKey of (2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The InChIKey is IZSALFIWRBWSBT-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12ClFN4O2/c1-7(12(19)15-5-11-16-6-17-18-11)20-10-3-2-8(14)4-9(10)13/h2-4,6-7H,5H2,1H3,(H,15,19)(H,16,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
(2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide has a molecular weight of 298.70 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is sourced from PubChem (CID 97064313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).