(E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide

C17H12BrClN4O — CID 98710714

IUPAC(E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Br)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C17H12BrClN4O/c18-13-5-2-1-4-12(13)8-9-16(24)22-15-7-3-6-14(19)17(15)23-11-20-10-21-23/h1-11H,(H,22,24)/b9-8+
InChIKeyBYVITCYNHVZCTR-CMDGGOBGSA-N
MW403.67 g/mol
LogP4.34
Rot. Bonds4

About (E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide

(E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide (PubChem CID 98710714) has the molecular formula C17H12BrClN4O and a molecular weight of 403.67 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
PubChem CID98710714
Molecular FormulaC17H12BrClN4O
Molecular Weight403.67 g/mol
Exact Mass401.99
IUPAC Name(E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Br)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C17H12BrClN4O/c18-13-5-2-1-4-12(13)8-9-16(24)22-15-7-3-6-14(19)17(15)23-11-20-10-21-23/h1-11H,(H,22,24)/b9-8+
InChIKeyBYVITCYNHVZCTR-CMDGGOBGSA-N
XLogP4.34
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.67
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide
CID 154774877
5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid
CID 60940339
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methoxy-2-methylpropanamide
CID 103028879
(E)-N-(2-bromophenyl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 1001666
3-chloro-N-methyl-2-(1,2,4-triazol-1-yl)aniline
CID 63090210
4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide
CID 79210127
3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 55774971
2-(2-aminoethoxy)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 79473828
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide
CID 48576005
(2S)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]piperidine-2-carboxamide
CID 104913077
N-(3-chloro-2-pyrazol-1-ylphenyl)prop-2-enamide
CID 54867440
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 55610031

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide (CID 98710714) is (E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1Br)Nc1cccc(Cl)c1-n1cncn1.
What is the InChIKey of (E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is BYVITCYNHVZCTR-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H12BrClN4O/c18-13-5-2-1-4-12(13)8-9-16(24)22-15-7-3-6-14(19)17(15)23-11-20-10-21-23/h1-11H,(H,22,24)/b9-8+.
What are the key properties of (E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
(E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 403.67 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 98710714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).