2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide

C12H13BrN4O — CID 107904129

IUPAC2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
SMILESCC(Br)C(=O)Nc1cccc(Cn2cncn2)c1
InChIInChI=1S/C12H13BrN4O/c1-9(13)12(18)16-11-4-2-3-10(5-11)6-17-8-14-7-15-17/h2-5,7-9H,6H2,1H3,(H,16,18)
InChIKeyWVJDFRMHFFONOP-UHFFFAOYSA-N
MW309.17 g/mol
LogP2.05
Rot. Bonds4

About 2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide

2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide (PubChem CID 107904129) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
PubChem CID107904129
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
SMILESCC(Br)C(=O)Nc1cccc(Cn2cncn2)c1
InChIInChI=1S/C12H13BrN4O/c1-9(13)12(18)16-11-4-2-3-10(5-11)6-17-8-14-7-15-17/h2-5,7-9H,6H2,1H3,(H,16,18)
InChIKeyWVJDFRMHFFONOP-UHFFFAOYSA-N
XLogP2.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119852264
3-(ethylamino)-2-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62853447
(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
CID 79024231
1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 47307477
4-hydroxy-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 79205206
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866327
2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60934101
2-[2-(methanesulfonamido)phenyl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 75463300
N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119852249
6-ethyl-3-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 46976516
N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 60931153

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of 2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide (CID 107904129) is 2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for 2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for 2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide is CC(Br)C(=O)Nc1cccc(Cn2cncn2)c1.
What is the InChIKey of 2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is WVJDFRMHFFONOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-9(13)12(18)16-11-4-2-3-10(5-11)6-17-8-14-7-15-17/h2-5,7-9H,6H2,1H3,(H,16,18).
What are the key properties of 2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 309.17 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 107904129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).