(2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide

C18H17ClN4O2 — CID 51940925

IUPAC(2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1nncn1-c1ccccc1
InChIInChI=1S/C18H17ClN4O2/c1-13(25-16-9-7-14(19)8-10-16)18(24)20-11-17-22-21-12-23(17)15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,20,24)/t13-/m0/s1
InChIKeyMYBPWDOXJKPPEZ-ZDUSSCGKSA-N
MW356.81 g/mol
LogP3.00
Rot. Bonds6

About (2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide

(2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide (PubChem CID 51940925) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide
PubChem CID51940925
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name(2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1nncn1-c1ccccc1
InChIInChI=1S/C18H17ClN4O2/c1-13(25-16-9-7-14(19)8-10-16)18(24)20-11-17-22-21-12-23(17)15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,20,24)/t13-/m0/s1
InChIKeyMYBPWDOXJKPPEZ-ZDUSSCGKSA-N
XLogP3.00
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide with MolForge

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Related Compounds

2-(5-methyl-2-propan-2-ylphenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 87016991
2-methyl-3-(methylamino)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 119728210
2-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pentanamide
CID 119291926
(2R)-2-(4-chlorophenoxy)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 92650949
(2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(4-methylphenoxy)propanamide
CID 94026406
2-(4-chlorophenoxy)-N-[3-[2-(4-chlorophenoxy)propanoylamino]propyl]propanamide
CID 4944309
(2S)-2-(4-chlorophenoxy)-N-[2-(2-methoxyphenoxy)ethyl]propanamide
CID 92540063
2-(3,5-dichlorophenoxy)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 56823932
(2S)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 800409
(2S)-2-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2711643
(2S)-2-(2,3-dihydroindol-1-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 129403536
(2R)-2-(4-chlorophenoxy)-N-(1H-pyrrol-2-ylmethyl)propanamide
CID 95934284

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide?
The IUPAC name of (2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide (CID 51940925) is (2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide is C[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1nncn1-c1ccccc1.
What is the InChIKey of (2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide?
The InChIKey is MYBPWDOXJKPPEZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-13(25-16-9-7-14(19)8-10-16)18(24)20-11-17-22-21-12-23(17)15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,20,24)/t13-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide?
(2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide has a molecular weight of 356.81 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenoxy)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide is sourced from PubChem (CID 51940925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).