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

C16H13N3O4S — CID 69137909

IUPAC3-hydroxy-1-[4-(4-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCOc1ccc(Sc2coc(C(=O)C=C(O)c3ncn[nH]3)c2)cc1
InChIInChI=1S/C16H13N3O4S/c1-22-10-2-4-11(5-3-10)24-12-6-15(23-8-12)13(20)7-14(21)16-17-9-18-19-16/h2-9,21H,1H3,(H,17,18,19)
InChIKeyDSIVMSNVYWEPRZ-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.34
Rot. Bonds6

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

3-hydroxy-1-[4-(4-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69137909) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-hydroxy-1-[4-(4-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[4-(4-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69137909
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name3-hydroxy-1-[4-(4-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCOc1ccc(Sc2coc(C(=O)C=C(O)c3ncn[nH]3)c2)cc1
InChIInChI=1S/C16H13N3O4S/c1-22-10-2-4-11(5-3-10)24-12-6-15(23-8-12)13(20)7-14(21)16-17-9-18-19-16/h2-9,21H,1H3,(H,17,18,19)
InChIKeyDSIVMSNVYWEPRZ-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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[4-(4-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-1-[4-(4-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69137909) is 3-hydroxy-1-[4-(4-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-[4-(4-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-[4-(4-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is COc1ccc(Sc2coc(C(=O)C=C(O)c3ncn[nH]3)c2)cc1.
What is the InChIKey of 3-hydroxy-1-[4-(4-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is DSIVMSNVYWEPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-22-10-2-4-11(5-3-10)24-12-6-15(23-8-12)13(20)7-14(21)16-17-9-18-19-16/h2-9,21H,1H3,(H,17,18,19).
What are the key properties of 3-hydroxy-1-[4-(4-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-hydroxy-1-[4-(4-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-[4-(4-methoxyphenyl)sulfanylfuran-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69137909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).