3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide

C11H9BrN4O — CID 76873152

IUPAC3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)Nc1ncn[nH]1
InChIInChI=1S/C11H9BrN4O/c12-9-4-1-8(2-5-9)3-6-10(17)15-11-13-7-14-16-11/h1-7H,(H2,13,14,15,16,17)
InChIKeyPCCYYJGMHCWWIX-UHFFFAOYSA-N
MW293.12 g/mol
LogP2.22
Rot. Bonds3

About 3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide

3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide (PubChem CID 76873152) has the molecular formula C11H9BrN4O and a molecular weight of 293.12 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
PubChem CID76873152
Molecular FormulaC11H9BrN4O
Molecular Weight293.12 g/mol
Exact Mass292.00
IUPAC Name3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)Nc1ncn[nH]1
InChIInChI=1S/C11H9BrN4O/c12-9-4-1-8(2-5-9)3-6-10(17)15-11-13-7-14-16-11/h1-7H,(H2,13,14,15,16,17)
InChIKeyPCCYYJGMHCWWIX-UHFFFAOYSA-N
XLogP2.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 2329721
3-(4-bromophenyl)-N-(1H-pyrazol-5-yl)prop-2-enamide
CID 61393521
N-(1H-1,2,4-triazol-5-yl)but-2-enamide
CID 76981365
(E)-3-(2-ethoxypyrimidin-5-yl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide
CID 110488934
3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4198412
3-(4-bromophenyl)-N-(5-methyl-2-pyridinyl)prop-2-enamide
CID 897837
3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 887856
N-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)prop-2-enamide
CID 800746
N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 69082586
(E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 896371
(E)-N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 20786027
1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
CID 5127600

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide (CID 76873152) is 3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide is O=C(C=Cc1ccc(Br)cc1)Nc1ncn[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide?
The InChIKey is PCCYYJGMHCWWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O/c12-9-4-1-8(2-5-9)3-6-10(17)15-11-13-7-14-16-11/h1-7H,(H2,13,14,15,16,17).
What are the key properties of 3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide?
3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide has a molecular weight of 293.12 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(1H-1,2,4-triazol-5-yl)prop-2-enamide is sourced from PubChem (CID 76873152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).