2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide

C12H12BrClN4O — CID 62855749

IUPAC2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide
SMILESCCC(Br)C(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C12H12BrClN4O/c1-2-9(13)12(19)17-10-5-8(14)3-4-11(10)18-7-15-6-16-18/h3-7,9H,2H2,1H3,(H,17,19)
InChIKeyJJTISQYLEQXZEZ-UHFFFAOYSA-N
MW343.61 g/mol
LogP3.03
Rot. Bonds4

About 2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide

2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide (PubChem CID 62855749) has the molecular formula C12H12BrClN4O and a molecular weight of 343.61 g/mol. Its IUPAC name is 2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide
PubChem CID62855749
Molecular FormulaC12H12BrClN4O
Molecular Weight343.61 g/mol
Exact Mass341.99
IUPAC Name2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide
SMILESCCC(Br)C(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C12H12BrClN4O/c1-2-9(13)12(19)17-10-5-8(14)3-4-11(10)18-7-15-6-16-18/h3-7,9H,2H2,1H3,(H,17,19)
InChIKeyJJTISQYLEQXZEZ-UHFFFAOYSA-N
XLogP3.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 53.03
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

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide
CID 62838457
(2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide
CID 94413580
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide
CID 62833924
5-chloro-N-ethyl-2-(1,2,4-triazol-1-yl)aniline
CID 43228690
2,5-dichloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 31527228
4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid
CID 18144249
2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide
CID 78594551
(2R)-2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide
CID 8023758
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
CID 7796667
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluorobenzamide
CID 18090214
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376171

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide?
The IUPAC name of 2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide (CID 62855749) is 2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide.
What is the SMILES notation for 2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide?
The canonical SMILES for 2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide is CCC(Br)C(=O)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of 2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide?
The InChIKey is JJTISQYLEQXZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4O/c1-2-9(13)12(19)17-10-5-8(14)3-4-11(10)18-7-15-6-16-18/h3-7,9H,2H2,1H3,(H,17,19).
What are the key properties of 2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide?
2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide has a molecular weight of 343.61 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide is sourced from PubChem (CID 62855749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).