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

C17H15N3O2S — CID 69138001

IUPAC3-hydroxy-1-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCc1ccc(Cc2ccsc2C(=O)C=C(O)c2ncn[nH]2)cc1
InChIInChI=1S/C17H15N3O2S/c1-11-2-4-12(5-3-11)8-13-6-7-23-16(13)14(21)9-15(22)17-18-10-19-20-17/h2-7,9-10,22H,8H2,1H3,(H,18,19,20)
InChIKeyIWOHNVQIJUDDFL-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.55
Rot. Bonds5

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

3-hydroxy-1-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69138001) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-hydroxy-1-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138001
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3-hydroxy-1-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESCc1ccc(Cc2ccsc2C(=O)C=C(O)c2ncn[nH]2)cc1
InChIInChI=1S/C17H15N3O2S/c1-11-2-4-12(5-3-11)8-13-6-7-23-16(13)14(21)9-15(22)17-18-10-19-20-17/h2-7,9-10,22H,8H2,1H3,(H,18,19,20)
InChIKeyIWOHNVQIJUDDFL-UHFFFAOYSA-N
XLogP3.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.55
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 3-hydroxy-1-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 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) is 3-hydroxy-1-[3-[(4-methylphenyl)methyl]thiophen-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-[(4-methylphenyl)methyl]thiophen-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is Cc1ccc(Cc2ccsc2C(=O)C=C(O)c2ncn[nH]2)cc1.
What is the InChIKey of 3-hydroxy-1-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is IWOHNVQIJUDDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-11-2-4-12(5-3-11)8-13-6-7-23-16(13)14(21)9-15(22)17-18-10-19-20-17/h2-7,9-10,22H,8H2,1H3,(H,18,19,20).
What are the key properties of 3-hydroxy-1-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-hydroxy-1-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 325.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[3-[(4-methylphenyl)methyl]thiophen-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).