(E)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-thiophen-2-ylprop-2-enamide

C15H11BrN4OS — CID 9245960

IUPAC(E)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1n[nH]c(-c2ccccc2Br)n1
InChIInChI=1S/C15H11BrN4OS/c16-12-6-2-1-5-11(12)14-18-15(20-19-14)17-13(21)8-7-10-4-3-9-22-10/h1-9H,(H2,17,18,19,20,21)/b8-7+
InChIKeyPRLLNSYPFKZJTB-BQYQJAHWSA-N
MW375.25 g/mol
LogP3.95
Rot. Bonds4

About (E)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 9245960) has the molecular formula C15H11BrN4OS and a molecular weight of 375.25 g/mol. Its IUPAC name is (E)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-thiophen-2-ylprop-2-enamide
PubChem CID9245960
Molecular FormulaC15H11BrN4OS
Molecular Weight375.25 g/mol
Exact Mass373.98
IUPAC Name(E)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1n[nH]c(-c2ccccc2Br)n1
InChIInChI=1S/C15H11BrN4OS/c16-12-6-2-1-5-11(12)14-18-15(20-19-14)17-13(21)8-7-10-4-3-9-22-10/h1-9H,(H2,17,18,19,20,21)/b8-7+
InChIKeyPRLLNSYPFKZJTB-BQYQJAHWSA-N
XLogP3.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide
CID 9245913
N-naphthalen-2-yl-3-thiophen-2-ylprop-2-enamide
CID 3594199
N-(1H-pyrazol-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 61393043
(E)-N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 6108158
(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
CID 6215067
(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 8759799
(E)-N-quinoxalin-2-yl-3-thiophen-2-ylprop-2-enamide
CID 25061370
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 3299542
(E)-N-(2-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 2146472
N-(3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 922899
(2R)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-2-(3-methylphenoxy)propanamide
CID 9245949
N-(6-methyl-2-pyridinyl)-3-thiophen-2-ylprop-2-enamide
CID 903281

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-thiophen-2-ylprop-2-enamide (CID 9245960) is (E)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)Nc1n[nH]c(-c2ccccc2Br)n1.
What is the InChIKey of (E)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is PRLLNSYPFKZJTB-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H11BrN4OS/c16-12-6-2-1-5-11(12)14-18-15(20-19-14)17-13(21)8-7-10-4-3-9-22-10/h1-9H,(H2,17,18,19,20,21)/b8-7+.
What are the key properties of (E)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 375.25 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 9245960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).