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

C14H11N5O2S — CID 69140441

IUPAC3-hydroxy-3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1csc(Cc2ccccn2)n1)c1ncn[nH]1
InChIInChI=1S/C14H11N5O2S/c20-11(6-12(21)14-16-8-17-19-14)10-7-22-13(18-10)5-9-3-1-2-4-15-9/h1-4,6-8,20H,5H2,(H,16,17,19)
InChIKeySMIFQHGRHOFHNF-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.03
Rot. Bonds5

About 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

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 (PubChem CID 69140441) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-hydroxy-3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69140441
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Name3-hydroxy-3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1csc(Cc2ccccn2)n1)c1ncn[nH]1
InChIInChI=1S/C14H11N5O2S/c20-11(6-12(21)14-16-8-17-19-14)10-7-22-13(18-10)5-9-3-1-2-4-15-9/h1-4,6-8,20H,5H2,(H,16,17,19)
InChIKeySMIFQHGRHOFHNF-UHFFFAOYSA-N
XLogP2.03
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.03
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-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138574
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
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
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-3-[5-(pyridin-4-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137816
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
4-phenyl-2-(pyridin-2-ylmethyl)-1,3-thiazole
CID 31263387
2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380836
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
(E)-3-hydroxy-1,3-dipyridin-2-ylprop-2-en-1-one
CID 91870939
2-(aminomethyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 66377414

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C=C(O)c1csc(Cc2ccccn2)n1)c1ncn[nH]1.
What is the InChIKey of 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?
The InChIKey is SMIFQHGRHOFHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S/c20-11(6-12(21)14-16-8-17-19-14)10-7-22-13(18-10)5-9-3-1-2-4-15-9/h1-4,6-8,20H,5H2,(H,16,17,19).
What are the key properties of 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?
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 has a molecular weight of 313.34 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69140441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).