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

C15H12N4O2S — CID 69140827

IUPAC3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1csc(Cc2ccccn2)c1)c1ncn[nH]1
InChIInChI=1S/C15H12N4O2S/c20-13(7-14(21)15-17-9-18-19-15)10-5-12(22-8-10)6-11-3-1-2-4-16-11/h1-5,7-9,20H,6H2,(H,17,18,19)
InChIKeyMVEUOSJGCPPDSN-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.63
Rot. Bonds5

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

3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69140827) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69140827
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1csc(Cc2ccccn2)c1)c1ncn[nH]1
InChIInChI=1S/C15H12N4O2S/c20-13(7-14(21)15-17-9-18-19-15)10-5-12(22-8-10)6-11-3-1-2-4-16-11/h1-5,7-9,20H,6H2,(H,17,18,19)
InChIKeyMVEUOSJGCPPDSN-UHFFFAOYSA-N
XLogP2.63
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.63
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-3-[5-(pyridin-4-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137816
3-hydroxy-3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140441
3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138582
1-[4-benzoyl-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138025
3-hydroxy-1-[4-(methoxymethyl)-1-(pyridin-2-ylmethyl)pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138713
3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[2-(trifluoromethyl)phenyl]sulfanylfuran-3-yl]prop-2-en-1-one
CID 69138376
3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138550
3-hydroxy-3-[2-(pyridin-4-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139014
3-hydroxy-1-(1H-1,2,4-triazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]furan-3-yl]prop-2-en-1-one
CID 69140675
3-hydroxy-1-[4-(pyridin-2-ylmethyl)furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139968
3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140107
3-[4-[(4-aminophenyl)methyl]furan-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140622

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69140827) is 3-hydroxy-3-[5-(pyridin-2-ylmethyl)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-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1csc(Cc2ccccn2)c1)c1ncn[nH]1.
What is the InChIKey of 3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is MVEUOSJGCPPDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c20-13(7-14(21)15-17-9-18-19-15)10-5-12(22-8-10)6-11-3-1-2-4-16-11/h1-5,7-9,20H,6H2,(H,17,18,19).
What are the key properties of 3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 312.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69140827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).