N-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide

C11H10BrClN4O — CID 47444956

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C11H10BrClN4O/c12-9-2-1-8(10(13)3-9)4-15-11(18)5-17-7-14-6-16-17/h1-3,6-7H,4-5H2,(H,15,18)
InChIKeyHFRNATSVCYYTHV-UHFFFAOYSA-N
MW329.59 g/mol
LogP2.01
Rot. Bonds4

About N-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide

N-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 47444956) has the molecular formula C11H10BrClN4O and a molecular weight of 329.59 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID47444956
Molecular FormulaC11H10BrClN4O
Molecular Weight329.59 g/mol
Exact Mass327.97
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C11H10BrClN4O/c12-9-2-1-8(10(13)3-9)4-15-11(18)5-17-7-14-6-16-17/h1-3,6-7H,4-5H2,(H,15,18)
InChIKeyHFRNATSVCYYTHV-UHFFFAOYSA-N
XLogP2.01
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.59
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]propanamide
CID 67191892
N-[(4-bromo-2-chlorophenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119753670
N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 138024373
N-(2-bromo-3-chlorophenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 103479652
N-[(4-bromo-2-chlorophenyl)methyl]-3-phenylpropanamide
CID 47444968
1-[(4-bromo-2-chlorophenyl)methyl]-3-(2-hydroxyethyl)urea
CID 110908184
2-(6-bromonaphthalen-2-yl)oxy-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55852862
N-(3-chloro-4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 64788698
2-(5-bromo-2-oxo-1-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 26217336
1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 603161
methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 124709759
N-[(3-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 78780331

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide (CID 47444956) is N-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)NCc1ccc(Br)cc1Cl.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is HFRNATSVCYYTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN4O/c12-9-2-1-8(10(13)3-9)4-15-11(18)5-17-7-14-6-16-17/h1-3,6-7H,4-5H2,(H,15,18).
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 329.59 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 47444956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).