3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C17H15N3O2S — CID 69138919

IUPAC3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCc1ccc(Cc2cscc2CC(=O)C(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C17H15N3O2S/c1-11-2-4-12(5-3-11)6-13-8-23-9-14(13)7-15(21)16(22)17-18-10-19-20-17/h2-5,8-10H,6-7H2,1H3,(H,18,19,20)
InChIKeyXFDFBHQZUWHUJL-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.76
Rot. Bonds6

About 3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69138919) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69138919
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESCc1ccc(Cc2cscc2CC(=O)C(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C17H15N3O2S/c1-11-2-4-12(5-3-11)6-13-8-23-9-14(13)7-15(21)16(22)17-18-10-19-20-17/h2-5,8-10H,6-7H2,1H3,(H,18,19,20)
InChIKeyXFDFBHQZUWHUJL-UHFFFAOYSA-N
XLogP2.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141285
3-[4-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138681
3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140222
3-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69137790
3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138072
3-hydroxy-1-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138001
3-(2-butylfuran-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140343
3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138965
3-[4-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138936
3-[2-(4-fluorophenyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141545
3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139365
3-[4-(4-fluorophenyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138100

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69138919) is 3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is Cc1ccc(Cc2cscc2CC(=O)C(=O)c2ncn[nH]2)cc1.
What is the InChIKey of 3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is XFDFBHQZUWHUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-11-2-4-12(5-3-11)6-13-8-23-9-14(13)7-15(21)16(22)17-18-10-19-20-17/h2-5,8-10H,6-7H2,1H3,(H,18,19,20).
What are the key properties of 3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 325.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).