3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

C14H11N5O2S — CID 69138550

IUPAC3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1nc(Cc2ccccn2)cs1)C(=O)c1ncn[nH]1
InChIInChI=1S/C14H11N5O2S/c20-11(13(21)14-16-8-17-19-14)6-12-18-10(7-22-12)5-9-3-1-2-4-15-9/h1-4,7-8H,5-6H2,(H,16,17,19)
InChIKeyFANBXLGYCAOIOV-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.24
Rot. Bonds6

About 3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione

3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (PubChem CID 69138550) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
PubChem CID69138550
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Name3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1nc(Cc2ccccn2)cs1)C(=O)c1ncn[nH]1
InChIInChI=1S/C14H11N5O2S/c20-11(13(21)14-16-8-17-19-14)6-12-18-10(7-22-12)5-9-3-1-2-4-15-9/h1-4,7-8H,5-6H2,(H,16,17,19)
InChIKeyFANBXLGYCAOIOV-UHFFFAOYSA-N
XLogP1.24
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141651
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
2-[2-(2-pyridin-2-ylethyl)-1,3-thiazol-4-yl]acetic acid
CID 82131126
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-[3-[(4-aminophenyl)methyl]thiophen-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69137790
3-[4-(benzenesulfonyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139702
3-[5-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141285
N-tert-butyl-2-[2-(2-pyridin-2-ylethyl)-1,3-thiazol-4-yl]acetamide
CID 110389545
3-(5-benzyl-1H-pyrrol-3-yl)-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139365
3-[5-[(2-chlorophenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140003
3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138919

Frequently Asked Questions

What is the IUPAC name of 3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione (CID 69138550) is 3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is O=C(Cc1nc(Cc2ccccn2)cs1)C(=O)c1ncn[nH]1.
What is the InChIKey of 3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
The InChIKey is FANBXLGYCAOIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S/c20-11(13(21)14-16-8-17-19-14)6-12-18-10(7-22-12)5-9-3-1-2-4-15-9/h1-4,7-8H,5-6H2,(H,16,17,19).
What are the key properties of 3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione?
3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione has a molecular weight of 313.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).