(2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide

C18H17BrN4O2 — CID 9245949

IUPAC(2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide
SMILESCc1cccc(O[C@H](C)C(=O)Nc2n[nH]c(-c3ccccc3Br)n2)c1
InChIInChI=1S/C18H17BrN4O2/c1-11-6-5-7-13(10-11)25-12(2)17(24)21-18-20-16(22-23-18)14-8-3-4-9-15(14)19/h3-10,12H,1-2H3,(H2,20,21,22,23,24)/t12-/m1/s1
InChIKeyLOSJDTHAMYJNCN-GFCCVEGCSA-N
MW401.26 g/mol
LogP3.95
Rot. Bonds5

About (2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide

(2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide (PubChem CID 9245949) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is (2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide
PubChem CID9245949
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC Name(2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide
SMILESCc1cccc(O[C@H](C)C(=O)Nc2n[nH]c(-c3ccccc3Br)n2)c1
InChIInChI=1S/C18H17BrN4O2/c1-11-6-5-7-13(10-11)25-12(2)17(24)21-18-20-16(22-23-18)14-8-3-4-9-15(14)19/h3-10,12H,1-2H3,(H2,20,21,22,23,24)/t12-/m1/s1
InChIKeyLOSJDTHAMYJNCN-GFCCVEGCSA-N
XLogP3.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide
CID 9246906
N-[5-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-phenoxypropanamide
CID 71545968
N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide
CID 9245913
(2S)-2-(4-methylphenoxy)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 27446892
2-(4-methylphenoxy)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)propanamide
CID 86992055
(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 41187925
(2R)-2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 7946484
2-(3-methylphenoxy)-N-[2-[2-(3-methylphenoxy)propanoylamino]phenyl]propanamide
CID 4211486
2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 4931056
N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-fluorophenoxy)acetamide
CID 9245931
(2S)-N-(3,5-dimethylphenyl)-2-(3-methylphenoxy)propanamide
CID 2168120
2-(3-methylphenoxy)-N-pyridin-2-ylpropanamide
CID 78802552

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide?
The IUPAC name of (2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide (CID 9245949) is (2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide.
What is the SMILES notation for (2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide?
The canonical SMILES for (2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide is Cc1cccc(O[C@H](C)C(=O)Nc2n[nH]c(-c3ccccc3Br)n2)c1.
What is the InChIKey of (2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide?
The InChIKey is LOSJDTHAMYJNCN-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c1-11-6-5-7-13(10-11)25-12(2)17(24)21-18-20-16(22-23-18)14-8-3-4-9-15(14)19/h3-10,12H,1-2H3,(H2,20,21,22,23,24)/t12-/m1/s1.
What are the key properties of (2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide?
(2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide has a molecular weight of 401.26 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide is sourced from PubChem (CID 9245949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).