3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C17H15N3O3S — CID 69138965

IUPAC3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCOc1ccc(Cc2cscc2C(O)=CC(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C17H15N3O3S/c1-23-13-4-2-11(3-5-13)6-12-8-24-9-14(12)15(21)7-16(22)17-18-10-19-20-17/h2-5,7-10,21H,6H2,1H3,(H,18,19,20)
InChIKeyLHBQPZSCHXTMNE-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.25
Rot. Bonds6

About 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69138965) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138965
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCOc1ccc(Cc2cscc2C(O)=CC(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C17H15N3O3S/c1-23-13-4-2-11(3-5-13)6-12-8-24-9-14(12)15(21)7-16(22)17-18-10-19-20-17/h2-5,7-10,21H,6H2,1H3,(H,18,19,20)
InChIKeyLHBQPZSCHXTMNE-UHFFFAOYSA-N
XLogP3.25
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139946
3-[4-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138681
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-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138919
3-hydroxy-3-[2-methyl-4-(pyridin-4-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140046
3-hydroxy-3-[5-(pyridin-4-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137816
3-[4-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138936
3-[5-chloro-2-(pyridin-4-ylmethyl)furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138538
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid
CID 91146907
[2-[(4-methoxyphenyl)methyl]phenyl]-phenylmethanone
CID 14451235

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 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) is 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is COc1ccc(Cc2cscc2C(O)=CC(=O)c2ncn[nH]2)cc1.
What is the InChIKey of 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is LHBQPZSCHXTMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-23-13-4-2-11(3-5-13)6-12-8-24-9-14(12)15(21)7-16(22)17-18-10-19-20-17/h2-5,7-10,21H,6H2,1H3,(H,18,19,20).
What are the key properties of 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 341.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).