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

C16H13N3O4S — CID 69140574

IUPAC3-hydroxy-1-[3-(3-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCOc1cccc(Sc2ccoc2C(=O)C=C(O)c2ncn[nH]2)c1
InChIInChI=1S/C16H13N3O4S/c1-22-10-3-2-4-11(7-10)24-14-5-6-23-15(14)12(20)8-13(21)16-17-9-18-19-16/h2-9,21H,1H3,(H,17,18,19)
InChIKeyRUNVLHDMXVSLJZ-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.34
Rot. Bonds6

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

3-hydroxy-1-[3-(3-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69140574) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-hydroxy-1-[3-(3-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[3-(3-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69140574
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name3-hydroxy-1-[3-(3-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCOc1cccc(Sc2ccoc2C(=O)C=C(O)c2ncn[nH]2)c1
InChIInChI=1S/C16H13N3O4S/c1-22-10-3-2-4-11(7-10)24-14-5-6-23-15(14)12(20)8-13(21)16-17-9-18-19-16/h2-9,21H,1H3,(H,17,18,19)
InChIKeyRUNVLHDMXVSLJZ-UHFFFAOYSA-N
XLogP3.34
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxy-1-[3-(4-methoxyphenoxy)furan-2-yl]-3-[2-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-en-1-one
CID 174449262
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-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid
CID 63513327
2-(3-methoxyphenyl)sulfanylpropanedioic acid
CID 19596217
3-[5-[(3-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69137990
nitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate
CID 175595192
3-(3-methoxyphenyl)sulfanyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 152763783
1-[2-(3-methoxyphenyl)sulfanylphenyl]ethanol
CID 15115029
1-[2-(3-methoxyphenyl)sulfanyl-1,3-thiazol-5-yl]ethanone
CID 118352312
3-(2-chlorofuran-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one;7λ6-thiabicyclo[2.2.1]hepta-1,3,5-triene 7,7-dioxide
CID 69140917
1-[5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]propan-1-amine
CID 112585010

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[3-(3-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-1-[3-(3-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69140574) is 3-hydroxy-1-[3-(3-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-[3-(3-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-[3-(3-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is COc1cccc(Sc2ccoc2C(=O)C=C(O)c2ncn[nH]2)c1.
What is the InChIKey of 3-hydroxy-1-[3-(3-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is RUNVLHDMXVSLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-22-10-3-2-4-11(7-10)24-14-5-6-23-15(14)12(20)8-13(21)16-17-9-18-19-16/h2-9,21H,1H3,(H,17,18,19).
What are the key properties of 3-hydroxy-1-[3-(3-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-hydroxy-1-[3-(3-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 343.36 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[3-(3-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69140574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).