(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide

C15H18ClFN4O2 — CID 96534449

IUPAC(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCCn1cnnc1CCNC(=O)[C@H](C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C15H18ClFN4O2/c1-3-21-9-19-20-14(21)6-7-18-15(22)10(2)23-13-5-4-11(17)8-12(13)16/h4-5,8-10H,3,6-7H2,1-2H3,(H,18,22)/t10-/m0/s1
InChIKeyMFVFBXUCBFKNCW-JTQLQIEISA-N
MW340.79 g/mol
LogP2.22
Rot. Bonds7

About (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide

(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide (PubChem CID 96534449) has the molecular formula C15H18ClFN4O2 and a molecular weight of 340.79 g/mol. Its IUPAC name is (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide
PubChem CID96534449
Molecular FormulaC15H18ClFN4O2
Molecular Weight340.79 g/mol
Exact Mass340.11
IUPAC Name(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCCn1cnnc1CCNC(=O)[C@H](C)Oc1ccc(F)cc1Cl
InChIInChI=1S/C15H18ClFN4O2/c1-3-21-9-19-20-14(21)6-7-18-15(22)10(2)23-13-5-4-11(17)8-12(13)16/h4-5,8-10H,3,6-7H2,1-2H3,(H,18,22)/t10-/m0/s1
InChIKeyMFVFBXUCBFKNCW-JTQLQIEISA-N
XLogP2.22
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)ethyl]propanamide
CID 119504495
2-(2-chloro-4-fluorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119434380
6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid
CID 119220168
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide
CID 95625436
2-(3,5-dichlorophenoxy)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 56823932
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120826698
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propanamide
CID 97262521
(2R)-2-(2-chloro-4-fluorophenoxy)-N-[(2S)-4-methoxybutan-2-yl]propanamide
CID 96532897
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 96533534
(2S)-2-(2-chloro-4-fluorophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 97064313
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide
CID 124753177
(2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(4-methylphenoxy)propanamide
CID 94026406

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide (CID 96534449) is (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide is CCn1cnnc1CCNC(=O)[C@H](C)Oc1ccc(F)cc1Cl.
What is the InChIKey of (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The InChIKey is MFVFBXUCBFKNCW-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18ClFN4O2/c1-3-21-9-19-20-14(21)6-7-18-15(22)10(2)23-13-5-4-11(17)8-12(13)16/h4-5,8-10H,3,6-7H2,1-2H3,(H,18,22)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide?
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide has a molecular weight of 340.79 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 96534449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).