(Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C17H14FN3O3 — CID 58652682

IUPAC(Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCc1cc(Cc2ccc(C(=O)/C=C(\O)c3ncn[nH]3)o2)ccc1F
InChIInChI=1S/C17H14FN3O3/c1-10-6-11(2-4-13(10)18)7-12-3-5-16(24-12)14(22)8-15(23)17-19-9-20-21-17/h2-6,8-9,23H,7H2,1H3,(H,19,20,21)/b15-8-
InChIKeyPEXNQQWVJZCQFO-NVNXTCNLSA-N
MW327.32 g/mol
LogP3.22
Rot. Bonds5

About (Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

(Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 58652682) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is (Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID58652682
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Name(Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCc1cc(Cc2ccc(C(=O)/C=C(\O)c3ncn[nH]3)o2)ccc1F
InChIInChI=1S/C17H14FN3O3/c1-10-6-11(2-4-13(10)18)7-12-3-5-16(24-12)14(22)8-15(23)17-19-9-20-21-17/h2-6,8-9,23H,7H2,1H3,(H,19,20,21)/b15-8-
InChIKeyPEXNQQWVJZCQFO-NVNXTCNLSA-N
XLogP3.22
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 58652682) is (Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is Cc1cc(Cc2ccc(C(=O)/C=C(\O)c3ncn[nH]3)o2)ccc1F.
What is the InChIKey of (Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is PEXNQQWVJZCQFO-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-10-6-11(2-4-13(10)18)7-12-3-5-16(24-12)14(22)8-15(23)17-19-9-20-21-17/h2-6,8-9,23H,7H2,1H3,(H,19,20,21)/b15-8-.
What are the key properties of (Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
(Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 327.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-[(4-fluoro-3-methylphenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 58652682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).