3-[2-methyl-3-(2H-triazol-4-yl)phenyl]-1-phenylprop-2-en-1-one

C18H15N3O — CID 172654092

IUPAC3-[2-methyl-3-(2H-triazol-4-yl)phenyl]-1-phenylprop-2-en-1-one
SMILESCc1c(C=CC(=O)c2ccccc2)cccc1-c1cn[nH]n1
InChIInChI=1S/C18H15N3O/c1-13-14(8-5-9-16(13)17-12-19-21-20-17)10-11-18(22)15-6-3-2-4-7-15/h2-12H,1H3,(H,19,20,21)
InChIKeyCRCFRQFECPOVCR-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.68
Rot. Bonds4

About 3-[2-methyl-3-(2H-triazol-4-yl)phenyl]-1-phenylprop-2-en-1-one

3-[2-methyl-3-(2H-triazol-4-yl)phenyl]-1-phenylprop-2-en-1-one (PubChem CID 172654092) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-[2-methyl-3-(2H-triazol-4-yl)phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[2-methyl-3-(2H-triazol-4-yl)phenyl]-1-phenylprop-2-en-1-one
PubChem CID172654092
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name3-[2-methyl-3-(2H-triazol-4-yl)phenyl]-1-phenylprop-2-en-1-one
SMILESCc1c(C=CC(=O)c2ccccc2)cccc1-c1cn[nH]n1
InChIInChI=1S/C18H15N3O/c1-13-14(8-5-9-16(13)17-12-19-21-20-17)10-11-18(22)15-6-3-2-4-7-15/h2-12H,1H3,(H,19,20,21)
InChIKeyCRCFRQFECPOVCR-UHFFFAOYSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2H-triazol-4-yl)benzaldehyde
CID 23332019
(E)-3-(2-methyl-3-phenylphenyl)prop-2-enoic acid
CID 135366690
1-phenyl-3-(2-pyrimidin-2-ylphenyl)prop-2-en-1-one
CID 175171565
ethyl 2-[2-(3-oxo-3-phenylprop-1-enyl)phenoxy]acetate
CID 141232127
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole
CID 174956941
3-(2,3-dihydroxyphenyl)-1-phenylprop-2-en-1-one;hydrochloride
CID 69039311
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
1-(4-aminophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 53405740
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637
2-[4-(2H-triazol-4-yl)phenyl]benzoic acid
CID 174755890
ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate
CID 123146032

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-3-(2H-triazol-4-yl)phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[2-methyl-3-(2H-triazol-4-yl)phenyl]-1-phenylprop-2-en-1-one (CID 172654092) is 3-[2-methyl-3-(2H-triazol-4-yl)phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[2-methyl-3-(2H-triazol-4-yl)phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[2-methyl-3-(2H-triazol-4-yl)phenyl]-1-phenylprop-2-en-1-one is Cc1c(C=CC(=O)c2ccccc2)cccc1-c1cn[nH]n1.
What is the InChIKey of 3-[2-methyl-3-(2H-triazol-4-yl)phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is CRCFRQFECPOVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-13-14(8-5-9-16(13)17-12-19-21-20-17)10-11-18(22)15-6-3-2-4-7-15/h2-12H,1H3,(H,19,20,21).
What are the key properties of 3-[2-methyl-3-(2H-triazol-4-yl)phenyl]-1-phenylprop-2-en-1-one?
3-[2-methyl-3-(2H-triazol-4-yl)phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 289.34 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-3-(2H-triazol-4-yl)phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 172654092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).